Chem
J-GLOBAL ID：201307049760553567
Nikkaji number：J3.188.438A
(1S)-1β,3β-Dihydroxy-4β-(benzoyloxy)-5α-[[(E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]cyclohexanecarboxylic acid
(1S)-1β,3β-ジヒドロキシ-4β-(ベンゾイルオキシ)-5α-[[(E)-3-(3,4-ジヒドロキシフェニル)-1-オキソ-2-プロペニル]オキシ]シクロヘキサンカルボン酸
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
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
Molecular formula： C23H22O10
Molecular formula furigana： C23-H22-O10
Molecular weight： 458.419
InChI：
InChI=1S/C23H22O10/c24-15-8-6-13(10-16(15)25)7-9-19(27)32-18-12-23(31,22(29)30)11-17(26)20(18)33-21(28)14-4-2-1-3-5-14/h1-10,17-18,20,24-26,31H,11-12H2,(H,29,30)/b9-7+/t17-,18-,20-,23+/m1/s1
InChI key：
HSIJVQYIFTUFIP-NALINQFQSA-N
SMILES：
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1OC(=O)c1ccccc1)C(=O)O
Systematic name (3)：
- (1S)-1β,3β-ジヒドロキシ-4β-(ベンゾイルオキシ)-5α-[[(E)-3-(3,4-ジヒドロキシフェニル)-1-オキソ-2-プロペニル]オキシ]シクロヘキサンカルボン酸
- (1S,3R,4R,5R)-4-(ベンゾイルオキシ)-3-{[(2E)-3-(3,4-ジヒドロキシフェニル)プロパ-2-エノイル]オキシ}-1,5-ジヒドロキシシクロヘキサン-1-カルボン酸
- (1S,3R,4R,5R)-4-(benzoyloxy)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxycyclohexane-1-carboxylic acid
- (1S)-1β,3β-Dihydroxy-4β-(benzoyloxy)-5α-[[(E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]cyclohexanecarboxylic acid
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