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/60006088" /><rdf:li rdf:resource="molecule/60006049" /><rdf:li rdf:resource="molecule/60006048" /><rdf:li rdf:resource="molecule/60006047" /></rdf:Seq></items></channel><item rdf:about="molecule/60006088"><link>molecule/60006088</link><title>3-(2-(1-Hydroxy-2alpha,5,5,8abeta-tetramethyldecalin-1beta-yl)ethyl)furan-2(5H)-one</title><description>3-(2-(1-Hydroxy-2alpha,5,5,8abeta-tetramethyldecalin-1beta-yl)ethyl)furan-2(5H)-one</description><dc:subject>3-(2-(1-Hydroxy-2alpha,5,5,8abeta-tetramethyldecalin-1beta-yl)ethyl)furan-2(5H)-one</dc:subject><dc:date>2020-05-23T19:45:46+01:00</dc:date><dc:creator>Kolshorn</dc:creator><molecule xmlns="http://www.xml-cml.org/schema" id="m1" title="3-(2-(1-Hydroxy-2alpha,5,5,8abeta-tetramethyldecalin-1beta-yl)ethyl)furan-2(5H)-one"><atomArray><atom id="a1" elementType="C" x2="-3.3705" y2="1.2266" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a2" elementType="C" x2="-4.085" y2="0.8142" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a3" elementType="C" x2="-4.085" y2="-0.0108" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a4" elementType="C" x2="-3.3705" y2="-0.4232" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a5" elementType="C" x2="-2.656" y2="-0.0108" formalCharge="0" hydrogenCount="1" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a6" elementType="C" x2="-2.656" y2="0.8142" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a7" elementType="C" x2="-1.9414" y2="-0.4233" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a8" elementType="C" x2="-1.227" y2="-0.0107" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a9" elementType="C" x2="-1.2269" y2="0.8142" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a10" elementType="C" x2="-1.9415" y2="1.2266" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a11" elementType="C" x2="-1.9415" y2="2.0517" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a12" elementType="C" x2="-1.227" y2="2.4642" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a13" elementType="C" x2="-0.4201" y2="2.2927" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a14" elementType="C" x2="0.0648" y2="1.6253" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a15" elementType="O" x2="0.8494" y2="1.8802" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a16" elementType="C" x2="0.8494" y2="2.7052" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a17" elementType="C" x2="0.0648" y2="2.96" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a18" elementType="O" x2="0.0648" y2="0.8003" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a19" elementType="O" x2="-1.2741" y2="1.7117" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a20" elementType="C" x2="-0.5595" y2="1.2991" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a21" elementType="C" x2="-2.656" y2="1.6392" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a22" elementType="C" x2="-3.3705" y2="-1.2482" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a23" elementType="C" x2="-3.9836" y2="-0.9752" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a24" elementType="H" x2="-2.5697" y2="-0.8312" formalCharge="0" hydrogenCount="0" isotopeNumber="1"><scalar title="visible" dataType="xsd:string">true</scalar></atom></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="S" /><bond id="b2" atomRefs2="a1 a6" order="S" /><bond id="b3" atomRefs2="a2 a3" order="S" /><bond id="b4" atomRefs2="a3 a4" order="S" /><bond id="b5" atomRefs2="a4 a5" order="S" /><bond id="b6" atomRefs2="a5 a6" order="S" /><bond id="b7" atomRefs2="a7 a8" order="S" /><bond id="b8" atomRefs2="a8 a9" order="S" /><bond id="b9" atomRefs2="a9 a10" order="S" /><bond id="b10" atomRefs2="a5 a7" order="S" /><bond id="b11" atomRefs2="a6 a10" order="S" /><bond id="b12" atomRefs2="a10 a11" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b13" atomRefs2="a11 a12" order="S" /><bond id="b14" atomRefs2="a12 a13" order="S" /><bond id="b15" atomRefs2="a16 a17" order="S" /><bond id="b16" atomRefs2="a13 a14" order="S" /><bond id="b17" atomRefs2="a13 a17" order="D" /><bond id="b18" atomRefs2="a9 a20" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b19" atomRefs2="a6 a21" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b20" atomRefs2="a4 a22" order="S" /><bond id="b21" atomRefs2="a4 a23" order="S" /><bond id="b22" atomRefs2="a5 a24" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b23" atomRefs2="a14 a18" order="D" /><bond id="b24" atomRefs2="a14 a15" order="S" /><bond id="b25" atomRefs2="a15 a16" order="S" /><bond id="b26" atomRefs2="a10 a19" order="S" /></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 60006088</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="nmrshiftdb60006994" moleculeRef="nmrshiftdb60006088" 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="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="174.5" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p0" atomRefs="a14" /><peak xValue="70.1" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p1" atomRefs="a16" /><peak xValue="143.7" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p2" atomRefs="a17" /><peak xValue="135.1" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p3" atomRefs="a13" /><peak xValue="22.2" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p4" atomRefs="a12" /><peak xValue="32.2" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p5" atomRefs="a11" /><peak xValue="16.3" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p6" atomRefs="a21" /><peak xValue="43.2" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p7" atomRefs="a6" /><peak xValue="76.8" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p8" atomRefs="a10" /><peak xValue="16.2" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p9" atomRefs="a20" /><peak xValue="36.6" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p10" atomRefs="a9" /><peak xValue="31.2" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p11" atomRefs="a8" /><peak xValue="21.5" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p12" atomRefs="a7" /><peak xValue="46.3" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p13" atomRefs="a5" /><peak xValue="33.7" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p14" atomRefs="a23" /><peak xValue="22.0" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p15" atomRefs="a22" /><peak xValue="33.3" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p16" atomRefs="a4" /><peak xValue="41.6" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p17" atomRefs="a3" /><peak xValue="18.6" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p18" atomRefs="a2" /><peak xValue="31.8" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p19" atomRefs="a1" /></peakList><entry xmlns="http://bibtexml.sf.net/"><article><journal>Antimycobacterial Labdane Diterpenes from Leucas stelligera</journal><volume>76</volume><pages>1836-1841</pages><author>Roshan R. Kulkarni; Vedavati G. Puranik; Ketaki Shurpali; Dhiman Sarkar; Swati P. Joshi</author><etal>false</etal><title>Journal of Natural Products</title><year>2013</year><doi>org/10.1021/np400002p</doi></article></entry></spectrum></item><item rdf:about="molecule/60006049"><link>molecule/60006049</link><title>Caloporoside G</title><description>Caloporoside G</description><dc:subject>Caloporoside G</dc:subject><dc:date>2020-05-07T17:14:45+01:00</dc:date><dc:creator>jliermann</dc:creator><molecule xmlns="http://www.xml-cml.org/schema" id="m1" title="Caloporoside G"><atomArray><atom id="a1" elementType="C" x2="33.5514" y2="-9.1517" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a2" elementType="C" x2="32.8171" y2="-9.578" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a3" elementType="C" x2="32.0769" y2="-9.1576" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a4" elementType="C" x2="31.3427" y2="-9.584" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a5" elementType="C" x2="30.6085" y2="-9.1635" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a6" elementType="C" x2="29.8743" y2="-9.5899" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a7" elementType="C" x2="29.1341" y2="-9.1694" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a8" elementType="C" x2="28.3999" y2="-9.5957" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a9" elementType="C" x2="27.6657" y2="-9.1754" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a10" elementType="C" x2="26.9315" y2="-9.6017" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a11" elementType="C" x2="26.1913" y2="-9.1754" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a12" elementType="C" x2="25.4571" y2="-9.6076" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a13" elementType="C" x2="24.7229" y2="-9.1813" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a14" elementType="C" x2="23.9886" y2="-9.6136" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a15" elementType="C" x2="23.2485" y2="-9.1872" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a16" elementType="C" x2="22.5083" y2="-9.6136" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a17" elementType="C" x2="22.5143" y2="-10.4662" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a18" elementType="C" x2="23.2544" y2="-10.8925" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a19" elementType="C" x2="23.9886" y2="-10.4662" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a20" elementType="O" x2="21.7741" y2="-9.1931" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a21" elementType="C" x2="23.2425" y2="-8.3346" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a22" elementType="C" x2="33.5454" y2="-8.299" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a23" elementType="C" x2="34.2797" y2="-7.8727" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a24" elementType="C" x2="34.2797" y2="-7.0259" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a25" elementType="C" x2="35.0139" y2="-6.5996" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a26" elementType="O" x2="33.5395" y2="-6.5996" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a27" elementType="C" x2="32.8053" y2="-7.0319" formalCharge="0" hydrogenCount="1" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a28" elementType="O" x2="32.1895" y2="-5.9661" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a29" elementType="C" x2="30.9993" y2="-6.274" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a30" elementType="C" x2="29.821" y2="-5.9661" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a31" elementType="C" x2="30.4308" y2="-7.0319" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a32" elementType="C" x2="31.621" y2="-6.7181" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a33" elementType="O" x2="28.992" y2="-6.1852" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a34" elementType="O" x2="29.6079" y2="-6.8069" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a35" elementType="O" x2="31.621" y2="-5.2437" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a36" elementType="C" x2="30.2651" y2="-5.8477" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a37" elementType="O" x2="30.2651" y2="-4.995" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a38" elementType="H" x2="32.8053" y2="-7.8846" formalCharge="0" hydrogenCount="0" isotopeNumber="1"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a39" elementType="O" x2="22.5011" y2="-7.9134" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a40" elementType="O" x2="23.978" y2="-7.9031" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a41" elementType="C" x2="28.9817" y2="-7.2327" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a42" elementType="C" x2="28.2478" y2="-6.952" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a43" elementType="O" x2="29.0691" y2="-7.808" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a44" elementType="C" x2="32.6425" y2="-4.654" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a45" elementType="C" x2="32.6425" y2="-3.7674" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a46" elementType="O" x2="33.26" y2="-5.0317" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="S" /><bond id="b2" atomRefs2="a2 a3" order="S" /><bond id="b3" atomRefs2="a3 a4" order="S" /><bond id="b4" atomRefs2="a4 a5" order="S" /><bond id="b5" atomRefs2="a5 a6" order="S" /><bond id="b6" atomRefs2="a6 a7" order="S" /><bond id="b7" atomRefs2="a7 a8" order="S" /><bond id="b8" atomRefs2="a8 a9" order="S" /><bond id="b9" atomRefs2="a9 a10" order="S" /><bond id="b10" atomRefs2="a10 a11" order="S" /><bond id="b11" atomRefs2="a11 a12" order="S" /><bond id="b12" atomRefs2="a12 a13" order="S" /><bond id="b13" atomRefs2="a13 a14" order="S" /><bond id="b14" atomRefs2="a14 a15" order="D" /><bond id="b15" atomRefs2="a15 a16" order="S" /><bond id="b16" atomRefs2="a16 a17" order="D" /><bond id="b17" atomRefs2="a17 a18" order="S" /><bond id="b18" atomRefs2="a18 a19" order="D" /><bond id="b19" atomRefs2="a19 a14" order="S" /><bond id="b20" atomRefs2="a16 a20" order="S" /><bond id="b21" atomRefs2="a15 a21" order="S" /><bond id="b22" atomRefs2="a1 a22" order="S" /><bond id="b23" atomRefs2="a22 a23" order="S" /><bond id="b24" atomRefs2="a23 a24" order="S" /><bond id="b25" atomRefs2="a24 a25" order="S" /><bond id="b26" atomRefs2="a24 a26" order="S" /><bond id="b27" atomRefs2="a26 a27" order="S" /><bond id="b28" atomRefs2="a27 a28" order="S" /><bond id="b29" atomRefs2="a28 a29" order="S" /><bond id="b30" atomRefs2="a29 a30" order="S" /><bond id="b31" atomRefs2="a30 a31" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b32" atomRefs2="a32 a31" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b33" atomRefs2="a27 a32" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b34" atomRefs2="a30 a33" order="S" /><bond id="b35" atomRefs2="a31 a34" order="S" /><bond id="b36" atomRefs2="a32 a35" order="S" /><bond id="b37" atomRefs2="a29 a36" order="S" /><bond id="b38" atomRefs2="a36 a37" order="S" /><bond id="b39" atomRefs2="a27 a38" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b40" atomRefs2="a39 a21" order="D" /><bond id="b41" atomRefs2="a40 a21" order="S" /><bond id="b42" atomRefs2="a34 a41" order="S" /><bond id="b43" atomRefs2="a41 a42" order="S" /><bond id="b44" atomRefs2="a41 a43" order="D" /><bond id="b45" atomRefs2="a35 a44" order="S" /><bond id="b46" atomRefs2="a44 a45" order="S" /><bond id="b47" atomRefs2="a44 a46" order="D" /></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 60006049</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="nmrshiftdb60006790" moleculeRef="nmrshiftdb60006049" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">100.0</scalar><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">294.4</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="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="29.4496" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p0" atomRefs="a1 a2 a3 a4 a5 a6 a7 a8 a9 a10" /><peak xValue="29.9438" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p1" atomRefs="a11" /><peak xValue="32.3421" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p2" atomRefs="a12" /><peak xValue="36.7269" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p3" atomRefs="a13" /><peak xValue="147.561" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p4" atomRefs="a14" /><peak xValue="110.85" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p5" atomRefs="a15" /><peak xValue="163.654" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p6" atomRefs="a16" /><peak xValue="115.813" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p7" atomRefs="a17" /><peak xValue="135.075" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p8" atomRefs="a18" /><peak xValue="122.652" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p9" atomRefs="a19" /><peak xValue="174.094" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p10" atomRefs="a21" /><peak xValue="25.2682" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p11" atomRefs="a22" /><peak xValue="36.8788" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p12" atomRefs="a23" /><peak xValue="75.1859" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p13" atomRefs="a24" /><peak xValue="19.5834" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p14" atomRefs="a25" /><peak xValue="96.5764" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p15" atomRefs="a27" /><peak xValue="75.6891" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p16" atomRefs="a29" /><peak xValue="65.7979" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p17" atomRefs="a30" /><peak xValue="73.9839" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p18" atomRefs="a31" /><peak xValue="70.0292" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p19" atomRefs="a32" /><peak xValue="62.329" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p20" atomRefs="a36" /><peak xValue="170.969" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p21" atomRefs="a41" /><peak xValue="20.9968" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p22" atomRefs="a42 a45" /><peak xValue="170.627" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p23" atomRefs="a44" /></peakList><entry xmlns="http://bibtexml.sf.net/"><article><journal>New Caloporoside Derivatives and their Inhibition of Fungal Spore Germination</journal><volume>64</volume><pages>521-525</pages><author>Johannes C. Liermann; Till Opatz; Heinz Kolshorn; Anja Schüffler; Timm Anke</author><etal>false</etal><title>Zeitschrift für Naturforschung C</title><year>2009</year><doi>10.1515/znc-2009-7-810</doi></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="nmrshiftdb60006791" moleculeRef="nmrshiftdb60006049" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">400.0</scalar><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">293.7</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="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="1.25759" xUnits="units:ppm" peakShape="sharp" id="p0" atomRefs="a47 a49 a51 a53 a55 a57 a59 a61 a63 a65" /><peak xValue="1.35157" xUnits="units:ppm" peakShape="sharp" id="p1" atomRefs="a67" /><peak xValue="1.57719" xUnits="units:ppm" peakShape="sharp" id="p2" atomRefs="a69" /><peak xValue="2.93358" xUnits="units:ppm" peakShape="sharp" id="p3" atomRefs="a71" /><peak xValue="6.83263" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="dd" id="p4" atomRefs="a73"><peakStructure type="coupling" atomRefs="a74" units="unit:hertz" value="8.4" /><peakStructure type="coupling" atomRefs="a75" units="unit:hertz" value="1.2" /></peak><peak xValue="7.31791" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="dd" id="p5" atomRefs="a74"><peakStructure type="coupling" atomRefs="a73" units="unit:hertz" value="8.4" /><peakStructure type="coupling" atomRefs="a75" units="unit:hertz" value="7.5" /></peak><peak xValue="6.73788" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="dd" id="p6" atomRefs="a75"><peakStructure type="coupling" atomRefs="a73" units="unit:hertz" value="1.2" /><peakStructure type="coupling" atomRefs="a74" units="unit:hertz" value="7.5" /></peak><peak xValue="1.30723" xUnits="units:ppm" peakShape="sharp" id="p7" atomRefs="a77" /><peak xValue="1.56996" xUnits="units:ppm" peakShape="sharp" id="p8" atomRefs="a79" /><peak xValue="1.40458" xUnits="units:ppm" peakShape="sharp" id="p9" atomRefs="a80" /><peak xValue="3.81172" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="sext" id="p10" atomRefs="a81"><peakStructure type="coupling" atomRefs="a82" units="unit:hertz" value="6.1" /></peak><peak xValue="1.11855" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="d" id="p11" atomRefs="a82 a83 a84"><peakStructure type="coupling" atomRefs="a81" units="unit:hertz" value="6.1" /></peak><peak xValue="3.42857" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="dt" id="p12" atomRefs="a85"><peakStructure type="coupling" atomRefs="a90" units="unit:hertz" value="3.8" /><peakStructure type="coupling" atomRefs="a86" units="unit:hertz" value="9.8" /></peak><peak xValue="4.0284" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="t" id="p13" atomRefs="a86"><peakStructure type="coupling" atomRefs="a85" units="unit:hertz" value="9.8" /><peakStructure type="coupling" atomRefs="a87" units="unit:hertz" value="9.8" /></peak><peak xValue="4.93335" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="dd" id="p14" atomRefs="a87"><peakStructure type="coupling" atomRefs="a86" units="unit:hertz" value="9.8" /><peakStructure type="coupling" atomRefs="a88" units="unit:hertz" value="3.2" /></peak><peak xValue="5.41742" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="dd" id="p15" atomRefs="a88"><peakStructure type="coupling" atomRefs="a38" units="unit:hertz" value="1.1" /><peakStructure type="coupling" atomRefs="a87" units="unit:hertz" value="3.2" /></peak><peak xValue="3.99377" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="d" id="p16" atomRefs="a90"><peakStructure type="coupling" atomRefs="a85" units="unit:hertz" value="3.8" /></peak><peak xValue="4.75479" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="d" id="p17" atomRefs="a38"><peakStructure type="coupling" atomRefs="a88" units="unit:hertz" value="1.1" /></peak><peak xValue="2.07263" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="s" id="p18" atomRefs="a94 a95 a96" /><peak xValue="2.15108" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="s" id="p19" atomRefs="a97 a98 a99" /></peakList><entry xmlns="http://bibtexml.sf.net/"><article><journal>New Caloporoside Derivatives and their Inhibition of Fungal Spore Germination</journal><volume>64</volume><pages>521-525</pages><author>Johannes C. Liermann; Till Opatz; Heinz Kolshorn; Anja Schüffler; Timm Anke</author><etal>false</etal><title>Zeitschrift für Naturforschung C</title><year>2009</year><doi>10.1515/znc-2009-7-810</doi></article></entry></spectrum></item><item rdf:about="molecule/60006048"><link>molecule/60006048</link><title>InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 (INChI), MTCFGRXMJLQNBG-REOHCLBHSA-N (InChI Key), InChI=1/C3NO3/c4-2(1-5)3(6)7 (InChI with fixed H layer), O=C(O)C(N)CO (SMILES), C([H])([H])(C([H])(C(=O)O[H])N([H])[H])O[H] (chiral SMILES)</title><description></description><dc:subject></dc:subject><dc:date>2020-05-07T11:26:22+01:00</dc:date><dc:creator>NadineS.</dc:creator><molecule xmlns="http://www.xml-cml.org/schema" id="m1"><atomArray><atom id="a1" elementType="C" x2="16.5977" y2="-10.778" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a2" elementType="C" x2="15.4472" y2="-11.4452" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a3" elementType="O" x2="16.5977" y2="-9.4296" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a4" elementType="N" x2="15.4472" y2="-12.7798" formalCharge="0" hydrogenCount="0" isotopeNumber="14"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a5" elementType="O" x2="17.7482" y2="-11.4452" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a6" elementType="C" x2="14.2967" y2="-10.778" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a7" elementType="O" x2="13.1462" y2="-11.4729" formalCharge="0" hydrogenCount="0" isotopeNumber="16"><scalar title="visible" dataType="xsd:string">true</scalar></atom></atomArray><bondArray><bond id="b1" atomRefs2="a2 a1" order="S" /><bond id="b2" atomRefs2="a3 a1" order="D" /><bond id="b3" atomRefs2="a5 a1" order="S" /><bond id="b4" atomRefs2="a2 a4" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b5" atomRefs2="a6 a2" order="S" /><bond id="b6" atomRefs2="a7 a6" order="S" /></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 60006048</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="nmrshiftdb60006786" moleculeRef="nmrshiftdb60006048" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">294</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">150.0</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="DEPT, COSY, HSQC, HMBC" /><metadata name="nmr:OBSERVENUCLEUS" content="13C" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Deuteriumoxide (D2O)" /></substanceList><peakList><peak xValue="172.385" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p0" atomRefs="a1" /><peak xValue="56.3474" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p1" atomRefs="a2" /><peak xValue="60.1336" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p2" atomRefs="a6" /></peakList></spectrum></item><item rdf:about="molecule/60006047"><link>molecule/60006047</link><title>InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 (INChI), XMGQYMWWDOXHJM-SNVBAGLBSA-N (InChI Key), InChI=1/C10/c1-8(2)10-6-4-9(3)5-7-10 (InChI with fixed H layer), C=C(C)C1CC=C(C)CC1 (SMILES), C([H])([H])=C(C([H])([H])[H])C1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H] (chiral SMILES)</title><description></description><dc:subject></dc:subject><dc:date>2020-05-07T10:41:14+01:00</dc:date><dc:creator>NadineS.</dc:creator><molecule xmlns="http://www.xml-cml.org/schema" id="m1"><atomArray><atom id="a1" elementType="C" x2="-1.2926" y2="89.5522" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a2" elementType="C" x2="7.7555" y2="84.3284" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a3" elementType="C" x2="7.7555" y2="73.8806" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a4" elementType="C" x2="-1.2926" y2="68.6567" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a5" elementType="C" x2="-10.3406" y2="73.8806" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a6" elementType="C" x2="-10.3406" y2="84.3284" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a7" elementType="C" x2="-1.2926" y2="100.0" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a8" elementType="C" x2="-1.2926" y2="58.209" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a9" elementType="C" x2="-10.3406" y2="52.9851" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a10" elementType="C" x2="7.7555" y2="52.9851" formalCharge="0" hydrogenCount="0" isotopeNumber="12"><scalar title="visible" dataType="xsd:string">true</scalar></atom></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="S" /><bond id="b2" atomRefs2="a2 a3" order="S" /><bond id="b3" atomRefs2="a3 a4" order="S" /><bond id="b4" atomRefs2="a4 a5" order="S" /><bond id="b5" atomRefs2="a5 a6" order="S" /><bond id="b6" atomRefs2="a1 a6" order="D" /><bond id="b7" atomRefs2="a1 a7" order="S" /><bond id="b8" atomRefs2="a4 a8" order="S"><bondStereo dictRef="cml:H">H</bondStereo></bond><bond id="b9" atomRefs2="a8 a9" order="S" /><bond id="b10" atomRefs2="a8 a10" order="D" /></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 60006047</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="nmrshiftdb60006778" moleculeRef="nmrshiftdb60006047" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">294</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">150.0</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="DEPT, 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="133.753" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p0" atomRefs="a1" /><peak xValue="30.5814" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p1" atomRefs="a2" /><peak xValue="27.8913" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p2" atomRefs="a3" /><peak xValue="41.0641" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p3" atomRefs="a4" /><peak xValue="30.7878" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p4" atomRefs="a5" /><peak xValue="120.624" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p5" atomRefs="a6" /><peak xValue="23.4891" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p6" atomRefs="a7" /><peak xValue="150.288" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p7" atomRefs="a8" /><peak xValue="20.8184" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p8" atomRefs="a9" /><peak xValue="108.34" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p9" atomRefs="a10" /></peakList></spectrum></item></rdf:RDF>
  4.  
Copyright © 2002-9 Sam Ruby, Mark Pilgrim, Joseph Walton, and Phil Ringnalda