Chem
J-GLOBAL ID：200907013274800776   Nikkaji number：J936.737C

Cimicifugic acid B

シミシフギ酸B
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： C21H20O11
Molecular formula furigana： C21-H20-O11
Molecular weight： 448.380
InChI： InChI=1S/C21H20O11/c1-31-16-6-3-11(8-15(16)24)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-2-5-13(22)14(23)9-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1
InChI key： YVHLLZXSGPDXOA-ZHBFVYIWSA-N
SMILES： COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O
Systematic name  (5)：
  • (2R,3S)-2-(3,4-ジヒドロキシベンジル)-2-ヒドロキシ-3-(3-ヒドロキシ-4-メトキシ-trans-シンナモイルオキシ)ブタン二酸
  • (2R,3S)-2-ヒドロキシ-2-(3,4-ジヒドロキシベンジル)-3-[[(E)-3-(3-ヒドロキシ-4-メトキシフェニル)プロペノイル]オキシ]ブタン二酸
  • (2R,3S)-2-[(3,4-ジヒドロキシフェニル)メチル]-3-[[(E)-3-(3-ヒドロキシ-4-メトキシフェニル)-1-オキソ-2-プロペニル]オキシ]-2-ヒドロキシブタン二酸
  • (2R,3S)-2-[(3,4-ジヒドロキシフェニル)メチル]-2-ヒドロキシ-3-{[(2E)-3-(3-ヒドロキシ-4-メトキシフェニル)プロパ-2-エノイル]オキシ}ブタン二酸
  • (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid
Other name (5)：
  • (2R,3S)-2-(3,4-Dihydroxybenzyl)-2-hydroxy-3-(3-hydroxy-4-methoxy-trans-cinnamoyloxy)butanedioic acid
  • (2R,3S)-2-Hydroxy-2-(3,4-dihydroxybenzyl)-3-[[(E)-3-(3-hydroxy-4-methoxyphenyl)propenoyl]oxy]butanedioic acid
  • シミシフギ酸B
  • Cimicifugic acid B
  • (2R,3S)-2-[(3,4-Dihydroxyphenyl)methyl]-3-[[(E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl]oxy]-2-hydroxybutanedioic acid
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