Chem
J-GLOBAL ID：200907064698855116   Nikkaji number：J936.738A

Cimicifugic acid C

シミシフギ酸C
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： C20H18O10
Molecular formula furigana： C20-H18-O10
Molecular weight： 418.354
InChI： InChI=1S/C20H18O10/c21-13-5-1-11(2-6-13)4-8-16(24)30-17(18(25)26)20(29,19(27)28)10-12-3-7-14(22)15(23)9-12/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/b8-4+/t17-,20-/m1/s1
InChI key： NIDSBIYSGNHVDL-ZUVWSUMTSA-N
SMILES： OC(=O)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)[C@](O)(Cc1ccc(O)c(O)c1)C(=O)O
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-(4-ヒドロキシ-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-(4-ヒドロキシフェニル)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-(4-ヒドロキシフェニル)-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-(4-ヒドロキシフェニル)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-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
Other name (5)：
  • (2R,3S)-2-(3,4-Dihydroxybenzyl)-2-hydroxy-3-(4-hydroxy-trans-cinnamoyloxy)butanedioic acid
  • (2R,3S)-2-Hydroxy-2-(3,4-dihydroxybenzyl)-3-[[(E)-3-(4-hydroxyphenyl)propenoyl]oxy]butanedioic acid
  • シミシフギ酸C
  • Cimicifugic acid C
  • (2R,3S)-2-[(3,4-Dihydroxyphenyl)methyl]-3-[[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-2-hydroxybutanedioic acid
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