Chem
J-GLOBAL ID：201707016154154155   Nikkaji number：J3.521.820C

(7S,8R)-Simulanol 9′-glucoside

(7S,8R)-シムラノール9′-グルコシド
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C27H34O12
Molecular formula furigana： C27-H34-O12
Molecular weight： 550.557
InChI： InChI=1S/C27H34O12/c1-34-17-9-14(10-18(35-2)21(17)30)25-16(11-28)15-7-13(8-19(36-3)26(15)39-25)5-4-6-37-27-24(33)23(32)22(31)20(12-29)38-27/h4-5,7-10,16,20,22-25,27-33H,6,11-12H2,1-3H3/t16-,20+,22+,23-,24+,25+,27+/m0/s1
InChI key： NRQGBQNIUVJAQN-ZWTLUOQTSA-N
SMILES： COc1cc(C=CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2[C@H](CO)[C@H](Oc12)c1cc(OC)c(O)c(OC)c1
Systematic name  (3)：
  • (2S)-2α-(4-ヒドロキシ-3,5-ジメトキシフェニル)-5-[3-(β-D-グルコピラノシルオキシ)-1-プロペニル]-7-メトキシ-2,3-ジヒドロベンゾフラン-3β-メタノール
  • (2R,3R,4S,5S,6R)-2-({3-[(2S,3R)-2-(4-ヒドロキシ-3,5-ジメトキシフェニル)-3-(ヒドロキシメチル)-7-メトキシ-2,3-ジヒドロ-1-ベンゾフラン-5-イル]プロパ-2-エン-1-イル}オキシ)-6-(ヒドロキシメチル)オキサン-3,4,5-トリオール
  • (2R,3R,4S,5S,6R)-2-({3-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Other name (3)：
  • (2S)-2α-(4-Hydroxy-3,5-dimethoxyphenyl)-5-[3-(β-D-glucopyranosyloxy)-1-propenyl]-7-methoxy-2,3-dihydrobenzofuran-3β-methanol
  • (7S,8R)-シムラノール9′-グルコシド
  • (7S,8R)-Simulanol 9′-glucoside
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