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id="nmrshiftdb60006434" moleculeRef="nmrshiftdb60005585" 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="1H, H,H-COSY, H,H-NOESY, H,C-HMQC, H,C-HMBC, DEPTQ, 1H, 13C, 1H, H,H-COSY" /><metadata name="nmr:OBSERVENUCLEUS" content="13C" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList><peak xValue="23.0" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p0" atomRefs="a18" /><peak xValue="19.2" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p1" atomRefs="a17" /><peak xValue="14.3" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p2" atomRefs="a16" /><peak xValue="37.8" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p3" atomRefs="a14" /><peak xValue="24.4" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p4" atomRefs="a13" /><peak xValue="36.0" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="T" id="p5" atomRefs="a12" /><peak xValue="205.9" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p6" atomRefs="a10" /><peak xValue="120.6" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p7" atomRefs="a4" /><peak xValue="161.4" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p8" atomRefs="a5" /><peak xValue="119.0" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p9" atomRefs="a6" /><peak xValue="132.9" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p10" atomRefs="a1" /><peak xValue="113.6" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p11" atomRefs="a2" /><peak xValue="147.6" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p12" atomRefs="a3" /><peak xValue="23.6" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p13" atomRefs="a8" /></peakList><entry xmlns="http://bibtexml.sf.net/"><article><journal>Phytochemistry</journal><volume>103</volume><pages>162-170</pages><author>Mei-Tang Feng; Ding-Quan Liu; Xiao-Qing Yu; Shui-Chun Mao; Bin Wang; Yi Fang; Li-Hua Feng; Wen-Fei He; Yue-Wei Guo</author><etal>false</etal><title>A seco -laurane sesquiterpene and related laurane derivatives from the red alga Laurencia okamurai Yamada</title><year>2014</year><doi>10.1016/j.phytochem.2014.03.021</doi></article></entry></spectrum></item><item rdf:about="molecule/60005584"><link>molecule/60005584</link><title>InChI=1S/C16H14Cl2F2O2/c1-21-15(9-5-3-7-11(19)13(9)17)16(22-2)10-6-4-8-12(20)14(10)18/h3-8,15-16H,1-2H3/t15-,16-/m1/s1 (INChI), AIIAVVSZUBCHOX-HZPDHXFCSA-N (InChI Key), InChI=1/C16Cl2F2O2/c1-21-15(9-5-3-7-11(19)13(9)17)16(22-2)10-6-4-8-12(20)14(10)18 (InChI with fixed H layer), Fc1cccc(c1Cl)C(OC)C(OC)c2cccc(F)c2Cl (SMILES), C([H])([H])([H])OC([H])(c1c([H])c([H])c([H])c(c1Cl)F)C([H])(c2c([H])c([H])c([H])c(c2Cl)F)OC([H])([H])[H] (chiral SMILES)</title><description></description><dc:subject></dc:subject><dc:date>2020-02-02T17:31:36+01:00</dc:date><dc:creator>Kolshorn</dc:creator><molecule xmlns="http://www.xml-cml.org/schema" id="m1"><atomArray><atom id="a1" elementType="C" x2="-3.9063" y2="0.3562" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a2" elementType="C" x2="-4.6207" y2="-0.0562" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a3" elementType="C" x2="-4.6207" y2="-0.8813" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a4" elementType="C" x2="-3.9063" y2="-1.2938" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" 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order="S" /><bond id="b18" atomRefs2="a16 a19" order="S" /><bond id="b19" atomRefs2="a5 a21" order="S" /><bond id="b20" atomRefs2="a9 a10" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b21" atomRefs2="a10 a18" order="S" /><bond id="b22" atomRefs2="a7 a8" order="S"><bondStereo dictRef="cml:W">W</bondStereo></bond><bond id="b23" atomRefs2="a8 a17" order="S" /></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 60005584</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="nmrshiftdb60006369" moleculeRef="nmrshiftdb60005584" 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">75.0</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="1D shift positions" /><metadata name="nmr:OBSERVENUCLEUS" content="13C" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Chloroform-D1 (CDCl3)" /></substanceList><peakList><peak xValue="124.9" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p0" atomRefs="a1 a12" /><peak xValue="127.3" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p1" atomRefs="a2 a13" /><peak xValue="115.7" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p2" atomRefs="a3 a14" /><peak xValue="157.7" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p3" atomRefs="a4 a15" /><peak xValue="121.2" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p4" atomRefs="a5 a16" /><peak xValue="138.0" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p5" atomRefs="a6 a11" /><peak xValue="81.0" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="D" id="p6" atomRefs="a7 a9" /><peak xValue="57.7" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="Q" id="p7" atomRefs="a17 a18" /></peakList><entry xmlns="http://bibtexml.sf.net/"><article><journal>O.   Biomol. Chem.  </journal><volume>4</volume><pages>2218-2232</pages><author>Paul Wyatt; Andrew Hudson; Jonathan Charmant; A. Guy Orpena; Hirihattaya Phetmunga</author><etal>false</etal><year>2006</year><url>http://https://doi.org/10.1039/B516606C</url></article></entry></spectrum></item></rdf:RDF>
  4.  
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