Sorry

This feed does not validate.

In addition, interoperability with the widest range of feed readers could be improved by implementing the following recommendations.

Source: https://nmrshiftdb.nmr.uni-koeln.de/portal/../NmrshiftdbServlet?nmrshiftdbaction=rss&numbertoexport=4

  1. <?xml version="1.0"?>
  2. <?xml-stylesheet href="http://www.w3.org/2000/08/w3c-synd/style.css" type="text/css"?>
  3. <rdf:RDF xmlns="http://purl.org/rss/1.0/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:mn="http://usefulinc.com/rss/manifest/" xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"><channel rdf:about="http://www.nmrshiftdb.org/NmrshiftdbServlet?nmrshiftdbaction=rss"><title>nmrshiftdb2</title><link>http://www.nmrshiftdb.org</link><description>nmrshiftdb2 is an open-source, open-access, open-submission, open-content web database for chemical structures and their nuclear magnetic resonance data</description><dc:publisher>nmrshiftdb.org</dc:publisher><dc:creator>[email protected]</dc:creator><image rdf:resource="http://www.nmrshiftdb.org/images/nmrshift-logo.gif" /><items><rdf:Seq><rdf:li rdf:resource="molecule/60004465" /><rdf:li rdf:resource="molecule/60004390" /><rdf:li rdf:resource="molecule/40248436" /><rdf:li rdf:resource="molecule/40248433" /></rdf:Seq></items></channel><item rdf:about="molecule/60004465"><link>molecule/60004465</link><title>11-hydroxy vulgarisane</title><description>11-hydroxy vulgarisane</description><dc:subject>11-hydroxy vulgarisane</dc:subject><dc:date>2018-10-22T23:22:19+01:00</dc:date><dc:creator>seanrjohnsonmsu</dc:creator><molecule xmlns="http://www.xml-cml.org/schema" id="m1" title="11-hydroxy vulgarisane"><atomArray><atom id="a1" elementType="O" x2="16.3027" y2="13.5042" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a2" elementType="C" x2="16.2811" y2="13.5695" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a3" elementType="C" x2="16.2366" y2="13.6264" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a4" elementType="C" x2="16.3796" y2="13.6465" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a5" elementType="C" x2="16.3352" y2="13.7034" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a6" elementType="C" x2="16.2636" y2="13.6933" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a7" elementType="C" x2="16.3526" y2="13.5795" formalCharge="0" hydrogenCount="1" isotopeNumber="0" /><atom id="a8" elementType="C" x2="16.4195" y2="13.5525" formalCharge="0" hydrogenCount="1" isotopeNumber="0" /><atom id="a9" elementType="C" x2="16.4465" y2="13.6194" formalCharge="0" hydrogenCount="1" isotopeNumber="0" /><atom id="a10" elementType="C" x2="16.1687" y2="13.6017" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a11" elementType="C" x2="16.4748" y2="13.5061" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a12" elementType="C" x2="16.1206" y2="13.6375" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a13" elementType="C" x2="16.1915" y2="13.6966" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a14" elementType="C" x2="16.2407" y2="13.5096" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a15" elementType="C" x2="16.1713" y2="13.5295" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a16" elementType="C" x2="16.5186" y2="13.6144" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a17" elementType="C" x2="16.536" y2="13.5443" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a18" elementType="C" x2="16.4189" y2="13.7135" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a19" elementType="C" x2="16.4709" y2="13.4359" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a20" elementType="C" x2="16.0554" y2="13.6253" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a21" elementType="C" x2="16.1122" y2="13.7289" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a22" elementType="H" x2="16.4916" y2="13.6797" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a23" elementType="H" x2="16.4142" y2="13.4965" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a24" elementType="H" x2="16.3558" y2="13.5224" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /></atomArray><bondArray><bond id="b1" atomRefs2="a2 a1" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b2" atomRefs2="a2 a3" order="S" /><bond id="b3" atomRefs2="a4 a5" order="S" /><bond id="b4" atomRefs2="a3 a6" order="S" /><bond id="b5" atomRefs2="a5 a6" order="S" /><bond id="b6" atomRefs2="a2 a7" order="S" /><bond id="b7" atomRefs2="a4 a7" order="S" /><bond id="b8" atomRefs2="a7 a8" order="S" /><bond id="b9" atomRefs2="a4 a9" order="S" /><bond id="b10" atomRefs2="a8 a9" order="S" /><bond id="b11" atomRefs2="a3 a10" order="S" /><bond id="b12" atomRefs2="a8 a11" order="S" /><bond id="b13" atomRefs2="a10 a12" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b14" atomRefs2="a3 a13" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b15" atomRefs2="a2 a14" order="S" /><bond id="b16" atomRefs2="a10 a15" order="S" /><bond id="b17" atomRefs2="a14 a15" order="S" /><bond id="b18" atomRefs2="a9 a16" order="S" /><bond id="b19" atomRefs2="a11 a17" order="S" /><bond id="b20" atomRefs2="a16 a17" order="S" /><bond id="b21" atomRefs2="a4 a18" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b22" atomRefs2="a11 a19" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b23" atomRefs2="a12 a20" order="S" /><bond id="b24" atomRefs2="a12 a21" order="S" /><bond id="b25" atomRefs2="a9 a22" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b26" atomRefs2="a8 a23" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b27" atomRefs2="a7 a24" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 60004465</scalar></molecule><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb60003800" moleculeRef="nmrshiftdb60004465" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">125.0</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="1H, 13C, COSY, HSQC, HMBC, NOESY" /><metadata name="nmr:OBSERVENUCLEUS" content="13C" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList><peak xValue="81.6" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p0" atomRefs="a2" /><peak xValue="44.81" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p1" atomRefs="a3" /><peak xValue="35.06" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p2" atomRefs="a4" /><peak xValue="32.69" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p3" atomRefs="a5" /><peak xValue="35.04" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p4" atomRefs="a6" /><peak xValue="46.19" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p5" atomRefs="a7" /><peak xValue="41.19" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p6" atomRefs="a8" /><peak xValue="44.18" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p7" atomRefs="a9" /><peak xValue="55.88" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p8" atomRefs="a10" /><peak xValue="36.67" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p9" atomRefs="a11" /><peak xValue="28.17" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p10" atomRefs="a12" /><peak xValue="21.14" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p11" atomRefs="a13" /><peak xValue="42.02" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p12" atomRefs="a14" /><peak xValue="27.33" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p13" atomRefs="a15" /><peak xValue="27.03" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p14" atomRefs="a16" /><peak xValue="34.02" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p15" atomRefs="a17" /><peak xValue="23.51" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p16" atomRefs="a18" /><peak xValue="14.33" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p17" atomRefs="a19" /><peak xValue="23.97" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p18" atomRefs="a20" /><peak xValue="22.76" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p19" atomRefs="a21" /></peakList><entry xmlns="http://bibtexml.sf.net/"><article><journal>unpublished</journal><volume>0</volume><author>Sean R. Johnson; Wajid Waheed Bhat; Radin Sadre; Garret P. Miller; Alekzander Sky Garcia; Björn Hamberger</author><etal>false</etal><title>Promiscuous terpene synthases from Prunella vulgaris highlight the importance of substrate and compartment switching in terpene synthase evolution</title><year>0</year></article></entry></spectrum><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb60003801" moleculeRef="nmrshiftdb60004465" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">500.0</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="1H, 13C, COSY, HSQC, HMBC, NOESY" /><metadata name="nmr:OBSERVENUCLEUS" content="1H" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList><peak xValue="1.02" xUnits="units:ppm" peakShape="sharp" id="p0" atomRefs="a25" /><peak xValue="1.17" xUnits="units:ppm" peakShape="sharp" id="p1" atomRefs="a26" /><peak xValue="1.53" xUnits="units:ppm" peakShape="sharp" id="p2" atomRefs="a27" /><peak xValue="1.58" xUnits="units:ppm" peakShape="sharp" id="p3" atomRefs="a28 a39" /><peak xValue="1.81" xUnits="units:ppm" peakShape="sharp" id="p4" atomRefs="a29 a31" /><peak xValue="1.46" xUnits="units:ppm" peakShape="sharp" id="p5" atomRefs="a30" /><peak xValue="1.65" xUnits="units:ppm" peakShape="sharp" id="p6" atomRefs="a32 a41" /><peak xValue="1.07" xUnits="units:ppm" peakShape="sharp" id="p7" atomRefs="a33 a34 a35" /><peak xValue="1.31" xUnits="units:ppm" peakShape="sharp" id="p8" atomRefs="a36" /><peak xValue="1.44" xUnits="units:ppm" peakShape="sharp" id="p9" atomRefs="a37 a40" /><peak xValue="1.35" xUnits="units:ppm" peakShape="sharp" id="p10" atomRefs="a38" /><peak xValue="1.3" xUnits="units:ppm" peakShape="sharp" id="p11" atomRefs="a42" /><peak xValue="1.67" xUnits="units:ppm" peakShape="sharp" id="p12" atomRefs="a43" /><peak xValue="0.87" xUnits="units:ppm" peakShape="sharp" id="p13" atomRefs="a44 a45 a46" /><peak xValue="0.95" xUnits="units:ppm" peakShape="sharp" id="p14" atomRefs="a47 a48 a49" /><peak xValue="0.96" xUnits="units:ppm" peakShape="sharp" id="p15" atomRefs="a50 a51 a52" /><peak xValue="0.89" xUnits="units:ppm" peakShape="sharp" id="p16" atomRefs="a53 a54 a55" /><peak xValue="2.2" xUnits="units:ppm" peakShape="sharp" id="p17" atomRefs="a22" /><peak xValue="2.38" xUnits="units:ppm" peakShape="sharp" id="p18" atomRefs="a23" /><peak xValue="1.7" xUnits="units:ppm" peakShape="sharp" id="p19" atomRefs="a24" /></peakList><entry xmlns="http://bibtexml.sf.net/"><article><journal>unpublished</journal><volume>0</volume><author>Sean R. Johnson; Wajid Waheed Bhat; Radin Sadre; Garret P. Miller; Alekzander Sky Garcia; Björn Hamberger</author><etal>false</etal><title>Promiscuous terpene synthases from Prunella vulgaris highlight the importance of substrate and compartment switching in terpene synthase evolution</title><year>0</year></article></entry></spectrum></item><item rdf:about="molecule/60004390"><link>molecule/60004390</link><title>BRD-K43382661-001-01-4; Hesperidin</title><description>BRD-K43382661-001-01-4; Hesperidin</description><dc:subject>BRD-K43382661-001-01-4; Hesperidin</dc:subject><dc:date>2018-10-22T13:43:48+01:00</dc:date><dc:creator>shk3</dc:creator><molecule xmlns="http://www.xml-cml.org/schema" id="m1" title="BRD-K43382661-001-01-4; Hesperidin"><atomArray><atom id="a1" elementType="O" x2="8.1932" y2="0.3877" formalCharge="0" hydrogenCount="0" isotopeNumber="16" /><atom id="a2" elementType="O" x2="6.7642" y2="-0.4372" formalCharge="0" hydrogenCount="0" isotopeNumber="16" /><atom id="a3" elementType="O" x2="5.3353" y2="-0.4372" formalCharge="0" hydrogenCount="0" isotopeNumber="16" /><atom id="a4" elementType="O" x2="6.7642" y2="2.0377" formalCharge="0" hydrogenCount="1" isotopeNumber="16" /><atom id="a5" elementType="O" x2="9.6221" y2="0.3877" formalCharge="0" hydrogenCount="0" isotopeNumber="16" /><atom id="a6" elementType="O" x2="8.1932" y2="2.8628" formalCharge="0" hydrogenCount="1" isotopeNumber="16" /><atom id="a7" elementType="O" x2="9.6221" y2="2.0377" formalCharge="0" hydrogenCount="1" isotopeNumber="16" /><atom id="a8" elementType="O" x2="6.7642" y2="-2.0872" formalCharge="0" hydrogenCount="1" isotopeNumber="16" /><atom id="a9" elementType="O" x2="5.3353" y2="-2.9123" formalCharge="0" hydrogenCount="1" isotopeNumber="16" /><atom id="a10" elementType="O" x2="3.9062" y2="-2.0872" formalCharge="0" hydrogenCount="1" isotopeNumber="16" /><atom id="a11" elementType="O" x2="12.5346" y2="0.3964" formalCharge="0" hydrogenCount="0" isotopeNumber="16" /><atom id="a12" elementType="O" x2="11.1018" y2="2.9055" formalCharge="0" hydrogenCount="1" isotopeNumber="16" /><atom id="a13" elementType="O" x2="12.5442" y2="2.8714" formalCharge="0" hydrogenCount="0" isotopeNumber="16" /><atom id="a14" elementType="O" x2="16.1022" y2="-0.8548" formalCharge="0" hydrogenCount="0" isotopeNumber="16" /><atom id="a15" elementType="O" x2="14.6702" y2="-1.6743" formalCharge="0" hydrogenCount="1" isotopeNumber="16" /><atom id="a16" elementType="C" x2="7.4787" y2="0.8002" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a17" elementType="C" x2="7.4787" y2="1.6252" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a18" elementType="C" x2="8.1932" y2="2.0377" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a19" elementType="C" x2="8.9077" y2="1.6252" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a20" elementType="C" x2="6.0497" y2="-1.6747" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a21" elementType="C" x2="6.0497" y2="-0.8497" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a22" elementType="C" x2="5.3353" y2="-2.0872" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a23" elementType="C" x2="4.6208" y2="-1.6747" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a24" elementType="C" x2="8.9077" y2="0.8002" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a25" elementType="C" x2="6.7642" y2="0.3877" formalCharge="0" hydrogenCount="2" isotopeNumber="12" /><atom id="a26" elementType="C" x2="4.6208" y2="-0.8497" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a27" elementType="C" x2="3.9062" y2="-0.4372" formalCharge="0" hydrogenCount="3" isotopeNumber="12" /><atom id="a28" elementType="C" x2="10.3367" y2="0.8002" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a29" elementType="C" x2="11.0825" y2="0.3734" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a30" elementType="C" x2="11.8217" y2="0.8116" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a31" elementType="C" x2="10.34" y2="1.6596" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a32" elementType="C" x2="11.8249" y2="1.6366" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a33" elementType="C" x2="13.2507" y2="0.8062" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a34" elementType="C" x2="13.2539" y2="1.6312" formalCharge="0" hydrogenCount="2" isotopeNumber="12" /><atom id="a35" elementType="C" x2="11.0891" y2="2.0806" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a36" elementType="C" x2="12.541" y2="2.0464" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a37" elementType="C" x2="13.9636" y2="0.3908" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a38" elementType="C" x2="13.9604" y2="-0.4341" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a39" elementType="C" x2="14.6797" y2="0.8006" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a40" elementType="C" x2="14.6733" y2="-0.8493" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a41" elementType="C" x2="15.3926" y2="0.3853" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a42" elementType="C" x2="15.3894" y2="-0.4396" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a43" elementType="C" x2="16.8184" y2="-0.445" formalCharge="0" hydrogenCount="3" isotopeNumber="12" /><atom id="a44" elementType="H" x2="7.4787" y2="0.2887" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a45" elementType="H" x2="7.0357" y2="1.3695" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a46" elementType="H" x2="7.7503" y2="2.2935" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a47" elementType="H" x2="8.9077" y2="2.1367" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a48" elementType="H" x2="6.0497" y2="-2.1862" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a49" elementType="H" x2="6.4928" y2="-1.1055" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a50" elementType="H" x2="4.8922" y2="-2.3431" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a51" elementType="H" x2="4.1778" y2="-1.419" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a52" elementType="H" x2="8.9077" y2="0.2887" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a53" elementType="H" x2="6.5893" y2="0.8684" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a54" elementType="H" x2="6.2605" y2="0.2989" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a55" elementType="H" x2="4.6208" y2="-0.3382" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a56" elementType="H" x2="4.162" y2="0.0056" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a57" elementType="H" x2="3.4633" y2="-0.1815" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a58" elementType="H" x2="3.6505" y2="-0.8802" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a59" elementType="H" x2="6.3212" y2="1.7819" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a60" elementType="H" x2="7.7503" y2="3.1185" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a61" elementType="H" x2="9.6221" y2="2.5493" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a62" elementType="H" x2="7.2072" y2="-1.8315" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a63" elementType="H" x2="4.8922" y2="-3.168" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a64" elementType="H" x2="3.4633" y2="-1.8315" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a65" elementType="H" x2="11.0865" y2="-0.1381" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a66" elementType="H" x2="9.8989" y2="1.9187" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a67" elementType="H" x2="13.6947" y2="1.0602" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a68" elementType="H" x2="13.7573" y2="1.5403" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a69" elementType="H" x2="13.4307" y2="2.1111" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a70" elementType="H" x2="13.5165" y2="-0.6881" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a71" elementType="H" x2="14.6816" y2="1.3121" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a72" elementType="H" x2="10.6628" y2="3.168" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a73" elementType="H" x2="15.8365" y2="0.6394" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a74" elementType="H" x2="15.1121" y2="-1.9318" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a75" elementType="H" x2="17.0724" y2="-0.889" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a76" elementType="H" x2="17.2623" y2="-0.191" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a77" elementType="H" x2="16.5643" y2="-0.0011" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /></atomArray><bondArray><bond id="b1" atomRefs2="a1 a16" order="S" /><bond id="b2" atomRefs2="a1 a24" order="S" /><bond id="b3" atomRefs2="a21 a2" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b4" atomRefs2="a2 a25" order="S" /><bond id="b5" atomRefs2="a3 a21" order="S" /><bond id="b6" atomRefs2="a3 a26" order="S" /><bond id="b7" atomRefs2="a17 a4" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b8" atomRefs2="a4 a59" order="S" /><bond id="b9" atomRefs2="a24 a5" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b10" atomRefs2="a5 a28" order="S" /><bond id="b11" atomRefs2="a18 a6" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b12" atomRefs2="a6 a60" order="S" /><bond id="b13" atomRefs2="a19 a7" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b14" atomRefs2="a7 a61" order="S" /><bond id="b15" atomRefs2="a20 a8" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b16" atomRefs2="a8 a62" order="S" /><bond id="b17" atomRefs2="a22 a9" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b18" atomRefs2="a9 a63" order="S" /><bond id="b19" atomRefs2="a23 a10" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b20" atomRefs2="a10 a64" order="S" /><bond id="b21" atomRefs2="a11 a30" order="S" /><bond id="b22" atomRefs2="a11 a33" order="S" /><bond id="b23" atomRefs2="a12 a35" order="S" /><bond id="b24" atomRefs2="a12 a72" order="S" /><bond id="b25" atomRefs2="a13 a36" order="D" /><bond id="b26" atomRefs2="a14 a42" order="S" /><bond id="b27" atomRefs2="a14 a43" order="S" /><bond id="b28" atomRefs2="a15 a40" order="S" /><bond id="b29" atomRefs2="a15 a74" order="S" /><bond id="b30" atomRefs2="a16 a17" order="S" /><bond id="b31" atomRefs2="a16 a25" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b32" atomRefs2="a16 a44" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b33" atomRefs2="a17 a18" order="S" /><bond id="b34" atomRefs2="a17 a45" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b35" atomRefs2="a18 a19" order="S" /><bond id="b36" atomRefs2="a18 a46" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b37" atomRefs2="a19 a24" order="S" /><bond id="b38" atomRefs2="a19 a47" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b39" atomRefs2="a20 a21" order="S" /><bond id="b40" atomRefs2="a20 a22" order="S" /><bond id="b41" atomRefs2="a20 a48" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b42" atomRefs2="a21 a49" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b43" atomRefs2="a22 a23" order="S" /><bond id="b44" atomRefs2="a22 a50" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b45" atomRefs2="a23 a26" order="S" /><bond id="b46" atomRefs2="a23 a51" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b47" atomRefs2="a24 a52" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b48" atomRefs2="a25 a53" order="S" /><bond id="b49" atomRefs2="a25 a54" order="S" /><bond id="b50" atomRefs2="a26 a27" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b51" atomRefs2="a26 a55" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b52" atomRefs2="a27 a56" order="S" /><bond id="b53" atomRefs2="a27 a57" order="S" /><bond id="b54" atomRefs2="a27 a58" order="S" /><bond id="b55" atomRefs2="a28 a29" order="S" /><bond id="b56" atomRefs2="a28 a31" order="D" /><bond id="b57" atomRefs2="a29 a30" order="D" /><bond id="b58" atomRefs2="a29 a65" order="S" /><bond id="b59" atomRefs2="a30 a32" order="S" /><bond id="b60" atomRefs2="a31 a35" order="S" /><bond id="b61" atomRefs2="a31 a66" order="S" /><bond id="b62" atomRefs2="a32 a35" order="D" /><bond id="b63" atomRefs2="a32 a36" order="S" /><bond id="b64" atomRefs2="a33 a34" order="S" /><bond id="b65" atomRefs2="a33 a37" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b66" atomRefs2="a33 a67" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b67" atomRefs2="a34 a36" order="S" /><bond id="b68" atomRefs2="a34 a68" order="S" /><bond id="b69" atomRefs2="a34 a69" order="S" /><bond id="b70" atomRefs2="a37 a38" order="D" /><bond id="b71" atomRefs2="a37 a39" order="S" /><bond id="b72" atomRefs2="a38 a40" order="S" /><bond id="b73" atomRefs2="a38 a70" order="S" /><bond id="b74" atomRefs2="a39 a41" order="D" /><bond id="b75" atomRefs2="a39 a71" order="S" /><bond id="b76" atomRefs2="a40 a42" order="D" /><bond id="b77" atomRefs2="a41 a42" order="S" /><bond id="b78" atomRefs2="a41 a73" order="S" /><bond id="b79" atomRefs2="a43 a75" order="S" /><bond id="b80" atomRefs2="a43 a76" order="S" /><bond id="b81" atomRefs2="a43 a77" order="S" /></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 60004390</scalar></molecule><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb60003725" moleculeRef="nmrshiftdb60004390" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">100.0</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="HSQC, HMBC" /><metadata name="nmr:OBSERVENUCLEUS" content="13C" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)" /></substanceList><peakList><peak xValue="56.0" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p0" atomRefs="a43" /><peak xValue="18.2" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p1" atomRefs="a27" /><peak xValue="68.7" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p2" atomRefs="a26" /><peak xValue="72.5" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p3" atomRefs="a23" /><peak xValue="71.1" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p4" atomRefs="a22" /><peak xValue="70.6" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p5" atomRefs="a20" /><peak xValue="99.8" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p6" atomRefs="a21" /><peak xValue="66.4" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p7" atomRefs="a25" /><peak xValue="75.7" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p8" atomRefs="a16" /><peak xValue="69.9" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p9" atomRefs="a17" /><peak xValue="76.6" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p10" atomRefs="a18" /><peak xValue="73.3" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p11" atomRefs="a19" /><peak xValue="100.9" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p12" atomRefs="a24" /><peak xValue="118.0" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p13" atomRefs="a39" /><peak xValue="112.0" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p14" atomRefs="a41" /><peak xValue="148.0" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p15" atomRefs="a42" /><peak xValue="146.1" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p16" atomRefs="a40" /><peak xValue="114.2" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p17" atomRefs="a38" /><peak xValue="131.0" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p18" atomRefs="a37" /><peak xValue="103.6" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p19" atomRefs="a32" /><peak xValue="162.8" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p20" atomRefs="a30" /><peak xValue="95.9" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p21" atomRefs="a29" /><peak xValue="163.3" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p22" atomRefs="a28" /><peak xValue="96.8" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p23" atomRefs="a31" /><peak xValue="165.4" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p24" atomRefs="a35" /><peak xValue="197.4" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p25" atomRefs="a36" /><peak xValue="42.3" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p26" atomRefs="a34" /><peak xValue="78.8" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p27" atomRefs="a33" /></peakList><entry xmlns="http://bibtexml.sf.net/"><article><journal>Química Nova </journal><volume>35</volume><pages>2119-2124</pages><author>Marsele Machado Isidoro; Maria Fátima das Graças Fernandes da Silva; João Batista Fernandes e Paulo Cezar Vieira</author><etal>false</etal><title>FITOQUÍMICA E QUIMIOSSISTEMÁTICA DE Euxylophora paraensis (Rutaceae)</title><year>2012</year><url>http://www.scielo.br/pdf/qn/v35n11/v35n11a04.pdf</url></article></entry></spectrum></item><item rdf:about="molecule/40248436"><link>molecule/40248436</link><title>(9S)-6'-Methoxycinchonan-9-ol</title><description>(9S)-6'-Methoxycinchonan-9-ol</description><dc:subject>(9S)-6'-Methoxycinchonan-9-ol</dc:subject><dc:date>2018-09-28T17:19:40+01:00</dc:date><dc:creator>nes</dc:creator><molecule xmlns="http://www.xml-cml.org/schema" id="m1" title="(9S)-6'-Methoxycinchonan-9-ol"><atomArray><atom id="a1" elementType="C" x2="-2.0581" y2="-1.3308" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a2" elementType="C" x2="-2.7726" y2="-1.7433" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a3" elementType="C" x2="-2.7726" y2="-2.5683" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a4" elementType="C" x2="-2.0581" y2="-2.9808" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a5" elementType="C" x2="-1.3436" y2="-2.5683" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a6" elementType="C" x2="-1.3436" y2="-1.7433" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a7" elementType="N" x2="-0.6292" y2="-2.9808" formalCharge="0" hydrogenCount="0" isotopeNumber="14" /><atom id="a8" elementType="C" x2="0.0852" y2="-2.5683" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a9" elementType="C" x2="0.0852" y2="-1.7433" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a10" elementType="C" x2="-0.6292" y2="-1.3308" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a11" elementType="C" x2="-0.6292" y2="-0.5058" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a12" elementType="C" x2="0.0852" y2="-0.0933" formalCharge="0" hydrogenCount="1" isotopeNumber="12" /><atom id="a13" elementType="C" x2="0.0852" y2="0.7316" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a14" elementType="C" x2="0.7997" y2="1.1441" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a15" elementType="C" x2="1.5141" y2="0.7316" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a16" elementType="C" x2="1.5141" y2="-0.0933" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a17" elementType="N" x2="0.7997" y2="-0.5058" formalCharge="0" hydrogenCount="0" isotopeNumber="14" /><atom id="a18" elementType="C" x2="0.9372" y2="0.0441" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a19" elementType="C" x2="0.9372" y2="0.5941" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a20" elementType="C" x2="2.2286" y2="1.1441" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a21" elementType="C" x2="2.9431" y2="0.7316" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a22" elementType="O" x2="-1.3436" y2="-0.0933" formalCharge="0" hydrogenCount="1" isotopeNumber="16" /><atom id="a23" elementType="H" x2="-1.3436" y2="0.7316" formalCharge="0" hydrogenCount="0" isotopeNumber="1" /><atom id="a24" elementType="O" x2="-3.487" y2="-1.3308" formalCharge="0" hydrogenCount="0" isotopeNumber="16" /><atom id="a25" elementType="C" x2="-4.2015" y2="-1.7433" formalCharge="0" hydrogenCount="0" isotopeNumber="12" /><atom id="a26" elementType="H" x2="0.0852" y2="-0.9183" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="D" /><bond id="b2" atomRefs2="a1 a6" order="S" /><bond id="b3" atomRefs2="a2 a3" order="S" /><bond id="b4" atomRefs2="a2 a24" order="S" /><bond id="b5" atomRefs2="a3 a4" order="D" /><bond id="b6" atomRefs2="a4 a5" order="S" /><bond id="b7" atomRefs2="a5 a6" order="D" /><bond id="b8" atomRefs2="a5 a7" order="S" /><bond id="b9" atomRefs2="a6 a10" order="S" /><bond id="b10" atomRefs2="a7 a8" order="D" /><bond id="b11" atomRefs2="a8 a9" order="S" /><bond id="b12" atomRefs2="a9 a10" order="D" /><bond id="b13" atomRefs2="a10 a11" order="S" /><bond id="b14" atomRefs2="a11 a12" order="S" /><bond id="b15" atomRefs2="a11 a22" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b16" atomRefs2="a12 a13" order="S" /><bond id="b17" atomRefs2="a12 a17" order="S" /><bond id="b18" atomRefs2="a13 a14" order="S" /><bond id="b19" atomRefs2="a14 a15" order="S" /><bond id="b20" atomRefs2="a14 a19" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b21" atomRefs2="a15 a16" order="S" /><bond id="b22" atomRefs2="a15 a20" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b23" atomRefs2="a16 a17" order="S" /><bond id="b24" atomRefs2="a17 a18" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b25" atomRefs2="a18 a19" order="S" /><bond id="b26" atomRefs2="a20 a21" order="D" /><bond id="b27" atomRefs2="a22 a23" order="S" /><bond id="b28" atomRefs2="a24 a25" order="S" /><bond id="b29" atomRefs2="a12 a26" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 40248436</scalar></molecule><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252868" moleculeRef="nmrshiftdb40248436" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">150.0</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="1H standard spectrum; H,H COSY; H,H TOCSY; H,H NOESY; H,C HSQCed+HMBC" /><metadata name="nmr:OBSERVENUCLEUS" content="13C" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList><peak xValue="147.62" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p0" atomRefs="a8" /><peak xValue="131.51" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p1" atomRefs="a4" /><peak xValue="118.51" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p2" atomRefs="a9" /><peak xValue="121.48" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p3" atomRefs="a3" /><peak xValue="101.33" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p4" atomRefs="a1" /><peak xValue="140.55" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p5" atomRefs="a20" /><peak xValue="71.97" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p6" atomRefs="a11" /><peak xValue="114.61" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p7" atomRefs="a21" /><peak xValue="55.69" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p8" atomRefs="a25" /><peak xValue="59.9" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p9" atomRefs="a12" /><peak xValue="49.75" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p10" atomRefs="a16" /><peak xValue="50.32" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p11" atomRefs="a18" /><peak xValue="21.36" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p12" atomRefs="a13" /><peak xValue="26.58" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p13" atomRefs="a19" /><peak xValue="28.33" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p14" atomRefs="a14" /><peak xValue="40.22" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p15" atomRefs="a15" /><peak xValue="126.45" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p16" atomRefs="a6" /><peak xValue="144.03" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p17" atomRefs="a5" /><peak xValue="157.36" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p18" atomRefs="a2" /><peak xValue="147.87" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p19" atomRefs="a10" /></peakList></spectrum><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252869" moleculeRef="nmrshiftdb40248436" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">600.0</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="1H standard spectrum; H,H COSY; H,H TOCSY; H,H NOESY; H,C HSQCed+HMBC" /><metadata name="nmr:OBSERVENUCLEUS" content="1H" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList><peak xValue="1.13" xUnits="units:ppm" peakShape="sharp" id="p0" atomRefs="a34" /><peak xValue="1.49" xUnits="units:ppm" peakShape="sharp" id="p1" atomRefs="a41 a42" /><peak xValue="1.74" xUnits="units:ppm" peakShape="sharp" id="p2" atomRefs="a35" /><peak xValue="2.03" xUnits="units:ppm" peakShape="sharp" id="p3" atomRefs="a33" /><peak xValue="2.21" xUnits="units:ppm" peakShape="sharp" id="p4" atomRefs="a36" /><peak xValue="2.85" xUnits="units:ppm" peakShape="sharp" id="p5" atomRefs="a39" /><peak xValue="2.73" xUnits="units:ppm" peakShape="sharp" id="p6" atomRefs="a40" /><peak xValue="2.88" xUnits="units:ppm" peakShape="sharp" id="p7" atomRefs="a38" /><peak xValue="3.31" xUnits="units:ppm" peakShape="sharp" id="p8" atomRefs="a37" /><peak xValue="3.03" xUnits="units:ppm" peakShape="sharp" id="p9" atomRefs="a26" /><peak xValue="3.85" xUnits="units:ppm" peakShape="sharp" id="p10" atomRefs="a46 a47 a48" /><peak xValue="5.03" xUnits="units:ppm" peakShape="sharp" id="p11" atomRefs="a44 a45" /><peak xValue="5.55" xUnits="units:ppm" peakShape="sharp" id="p12" atomRefs="a31" /><peak xValue="6.03" xUnits="units:ppm" peakShape="sharp" id="p13" atomRefs="a43" /><peak xValue="7.17" xUnits="units:ppm" peakShape="sharp" id="p14" atomRefs="a26" /><peak xValue="7.28" xUnits="units:ppm" peakShape="sharp" id="p15" atomRefs="a27" /><peak xValue="7.49" xUnits="units:ppm" peakShape="sharp" id="p16" atomRefs="a30" /><peak xValue="7.93" xUnits="units:ppm" peakShape="sharp" id="p17" atomRefs="a28" /><peak xValue="8.54" xUnits="units:ppm" peakShape="sharp" id="p18" atomRefs="a29" /></peakList></spectrum><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252870" moleculeRef="nmrshiftdb40248436" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">600.2000122070312</scalar></conditionList><metadataList><metadata name="nmr:OBSERVENUCLEUS" content="H,H-COSY" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList /></spectrum><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252871" moleculeRef="nmrshiftdb40248436" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298.3</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">600.2000122070312</scalar></conditionList><metadataList><metadata name="nmr:OBSERVENUCLEUS" content="H,C-HSQC" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList /></spectrum><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252872" moleculeRef="nmrshiftdb40248436" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">600.2000122070312</scalar><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298.1</scalar></conditionList><metadataList><metadata name="nmr:OBSERVENUCLEUS" content="H,C-HMBC" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList /></spectrum><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252873" moleculeRef="nmrshiftdb40248436" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">600.0</scalar></conditionList><metadataList><metadata name="nmr:OBSERVENUCLEUS" content="H,H-NOESY" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList /></spectrum><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252874" moleculeRef="nmrshiftdb40248436" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">600.0</scalar></conditionList><metadataList><metadata name="nmr:OBSERVENUCLEUS" content="H,N-HMBC" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList /></spectrum></item><item rdf:about="molecule/40248433"><link>molecule/40248433</link><title>(rac)-1-Hydroxy-17-methyl-17-azapentacyclo[6.6.5.0.0]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione</title><description>(rac)-1-Hydroxy-17-methyl-17-azapentacyclo[6.6.5.0.0]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione</description><dc:subject>(rac)-1-Hydroxy-17-methyl-17-azapentacyclo[6.6.5.0.0]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione</dc:subject><dc:date>2018-09-27T18:20:29+01:00</dc:date><dc:creator>nes</dc:creator><molecule xmlns="http://www.xml-cml.org/schema" id="m1" title="(rac)-1-Hydroxy-17-methyl-17-azapentacyclo[6.6.5.0.0]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione"><atomArray><atom id="a1" elementType="C" x2="-1.4549" y2="0.2684" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a2" elementType="C" x2="-0.3214" y2="1.9558" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a3" elementType="C" x2="1.5836" y2="-2.1369" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a4" elementType="C" x2="-1.3142" y2="-2.1369" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a5" elementType="C" x2="2.3336" y2="-1.0354" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a6" elementType="C" x2="-0.5642" y2="-0.8378" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a7" elementType="C" x2="-2.9549" y2="-1.034" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a8" elementType="C" x2="4.516" y2="-1.7567" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a9" elementType="C" x2="4.1035" y2="-2.8816" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a10" elementType="C" x2="-3.6214" y2="-1.9442" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a11" elementType="C" x2="-1.83" y2="-0.6591" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a12" elementType="C" x2="3.5411" y2="-1.0816" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a13" elementType="C" x2="-2.7214" y2="-2.3942" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a14" elementType="C" x2="2.7246" y2="-2.7216" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a15" elementType="C" x2="0.1347" y2="-1.7487" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a16" elementType="C" x2="0.1347" y2="-0.2487" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a17" elementType="C" x2="0.8847" y2="1.0504" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a18" elementType="C" x2="0.8847" y2="-0.4496" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a19" elementType="C" x2="-2.7884" y2="2.3049" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a20" elementType="N" x2="-1.4893" y2="1.5549" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a21" elementType="O" x2="-0.3214" y2="3.4558" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a22" elementType="O" x2="-2.7078" y2="-0.12" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /><atom id="a23" elementType="O" x2="-0.2534" y2="-3.1976" formalCharge="0" hydrogenCount="0" isotopeNumber="0" /></atomArray><bondArray><bond id="b1" atomRefs2="a4 a15" order="S" /><bond id="b2" atomRefs2="a15 a3" order="S" /><bond id="b3" atomRefs2="a4 a6" order="D" /><bond id="b4" atomRefs2="a3 a5" order="D" /><bond id="b5" atomRefs2="a6 a18" order="S" /><bond id="b6" atomRefs2="a18 a5" order="S" /><bond id="b7" atomRefs2="a15 a16" order="S" /><bond id="b8" atomRefs2="a18 a17" order="S" /><bond id="b9" atomRefs2="a17 a16" order="S" /><bond id="b10" atomRefs2="a6 a11" order="S" /><bond id="b11" atomRefs2="a11 a7" order="D" /><bond id="b12" atomRefs2="a7 a10" order="S" /><bond id="b13" atomRefs2="a10 a13" order="D" /><bond id="b14" atomRefs2="a13 a4" order="S" /><bond id="b15" atomRefs2="a3 a14" order="S" /><bond id="b16" atomRefs2="a14 a9" order="D" /><bond id="b17" atomRefs2="a9 a8" order="S" /><bond id="b18" atomRefs2="a8 a12" order="D" /><bond id="b19" atomRefs2="a12 a5" order="S" /><bond id="b20" atomRefs2="a17 a2" order="S" /><bond id="b21" atomRefs2="a2 a20" order="S" /><bond id="b22" atomRefs2="a20 a1" order="S" /><bond id="b23" atomRefs2="a1 a16" order="S" /><bond id="b24" atomRefs2="a20 a19" order="S" /><bond id="b25" atomRefs2="a2 a21" order="D" /><bond id="b26" atomRefs2="a1 a22" order="D" /><bond id="b27" atomRefs2="a15 a23" order="S" /></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 40248433</scalar></molecule><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252691" moleculeRef="nmrshiftdb40248433" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">150.0</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="1H standard spectrum; H,H COSY; H,H NOESY; H,C HSQCed+HMBC" /><metadata name="nmr:OBSERVENUCLEUS" content="13C" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList><peak xValue="120.43" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p0" atomRefs="a14" /><peak xValue="120.53" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p1" atomRefs="a13" /><peak xValue="123.72" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p2" atomRefs="a12" /><peak xValue="23.78" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p3" atomRefs="a19" /><peak xValue="50.12" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p4" atomRefs="a16" /><peak xValue="47.31" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p5" atomRefs="a17" /><peak xValue="44.42" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p6" atomRefs="a18" /><peak xValue="124.23" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p7" atomRefs="a11" /><peak xValue="126.51" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p8" atomRefs="a10" /><peak xValue="127.37" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p9" atomRefs="a8" /><peak xValue="127.39" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p10" atomRefs="a7" /><peak xValue="126.93" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p11" atomRefs="a9" /><peak xValue="177.74" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p12" atomRefs="a1" /><peak xValue="176.31" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p13" atomRefs="a2" /><peak xValue="76.91" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p14" atomRefs="a15" /><peak xValue="135.97" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p15" atomRefs="a6" /><peak xValue="140.12" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p16" atomRefs="a4" /><peak xValue="142.13" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p17" atomRefs="a3" /><peak xValue="138.39" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p18" atomRefs="a5" /></peakList></spectrum><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252695" moleculeRef="nmrshiftdb40248433" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">600.0</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="1H standard spectrum; H,H COSY; H,H NOESY; H,C HSQCed+HMBC" /><metadata name="nmr:OBSERVENUCLEUS" content="1H" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList><peak xValue="7.69" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="d" id="p0" atomRefs="a31"><peakStructure type="coupling" atomRefs="a26" units="unit:hertz" value="7.5" /></peak><peak xValue="7.5" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="d" id="p1" atomRefs="a30"><peakStructure type="coupling" atomRefs="a27" units="unit:hertz" value="7.4" /></peak><peak xValue="7.39" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="d" id="p2" atomRefs="a29"><peakStructure type="coupling" atomRefs="a25" units="unit:hertz" value="7.4" /></peak><peak xValue="2.53" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="s" id="p3" atomRefs="a35 a36 a37" /><peak xValue="3.15" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="d" id="p4" atomRefs="a32"><peakStructure type="coupling" atomRefs="a33" units="unit:hertz" value="8.5" /></peak><peak xValue="3.36" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="dd" id="p5" atomRefs="a33"><peakStructure type="coupling" atomRefs="a32" units="unit:hertz" value="8.5" /><peakStructure type="coupling" atomRefs="a34" units="unit:hertz" value="3.4" /></peak><peak xValue="4.76" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="d" id="p6" atomRefs="a34"><peakStructure type="coupling" atomRefs="a33" units="unit:hertz" value="3.4" /></peak><peak xValue="7.27" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="dd" id="p7" atomRefs="a28"><peakStructure type="coupling" atomRefs="a24" units="unit:hertz" value="7.4" /></peak><peak xValue="7.23" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="dd" id="p8" atomRefs="a27"><peakStructure type="coupling" atomRefs="a30" units="unit:hertz" value="7.4" /></peak><peak xValue="7.2" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="dd" id="p9" atomRefs="a25"><peakStructure type="coupling" atomRefs="a29" units="unit:hertz" value="7.4" /></peak><peak xValue="7.15" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="dd" id="p10" atomRefs="a24"><peakStructure type="coupling" atomRefs="a28" units="unit:hertz" value="7.4" /></peak><peak xValue="7.28" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="dd" id="p11" atomRefs="a26"><peakStructure type="coupling" atomRefs="a31" units="unit:hertz" value="7.5" /></peak></peakList></spectrum><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252693" moleculeRef="nmrshiftdb40248433" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">600.0</scalar></conditionList><metadataList><metadata name="nmr:OBSERVENUCLEUS" content="H,H-COSY" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList /></spectrum><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252692" moleculeRef="nmrshiftdb40248433" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">600.0</scalar></conditionList><metadataList><metadata name="nmr:OBSERVENUCLEUS" content="H,C-HSQC" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList /></spectrum><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252694" moleculeRef="nmrshiftdb40248433" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">600.0</scalar></conditionList><metadataList><metadata name="nmr:OBSERVENUCLEUS" content="H,C-HMBC" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList /></spectrum><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb40252875" moleculeRef="nmrshiftdb40248433" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">298</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">600.0</scalar></conditionList><metadataList><metadata name="nmr:OBSERVENUCLEUS" content="H,H-NOESY" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList /></spectrum></item></rdf:RDF>
  4.  
Copyright © 2002-9 Sam Ruby, Mark Pilgrim, Joseph Walton, and Phil Ringnalda