Chem
J-GLOBAL ID：200907057141690517   Nikkaji number：J14.280H

Nimbin

ニンビン
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： C30H36O9
Molecular formula furigana： C30-H36-O9
Molecular weight： 540.609
InChI： InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1
InChI key： NHOIBRJOQAYBJT-IMGVWCFESA-N
SMILES： COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C23)C)c2ccoc2)[C@H](OC(=O)C)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC
Systematic name  (3)：
  • (17α)-6α-アセトキシ-7α,15β:21,23-ジエポキシ-4β,8-ジメチル-1-オキソ-18,24-ジノル-11,12-セコ-5α-コラ-2,13,20,22-テトラエン-4α,11-ジカルボン酸ジメチル
  • メチル (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-(アセチルオキシ)-13-(フラン-3-イル)-9-(2-メトキシ-2-オキソエチル)-4,8,10,12-テトラメチル-7-オキソ-16-オキサテトラシクロ[8.6.0.03,8.011,15]ヘキサデカ-5,11-ジエン-4-カルボキシラート
  • methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-(acetyloxy)-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
Other name (3)：
  • ニンビン
  • Nimbin
  • (17α)-6α-Acetoxy-7α,15β:21,23-diepoxy-4β,8-dimethyl-1-oxo-18,24-dinor-11,12-seco-5α-chola-2,13,20,22-tetrene-4α,11-dicarboxylic acid dimethyl ester
CAS registry number： 5945-86-8
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