Chem
J-GLOBAL ID：200907000974063387   Nikkaji number：J896.430K

Caesalpinin

セサルピニン
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： C24H30O8
Molecular formula furigana： C24-H30-O8
Molecular weight： 446.496
InChI： InChI=1S/C24H30O8/c1-11-9-17(27)21(4)15-10-16-14(7-8-29-16)22(5,28)18(15)19(30-12(2)25)20(31-13(3)26)24(21)23(11,6)32-24/h7-8,11,15,18-20,28H,9-10H2,1-6H3/t11-,15-,18-,19+,20-,21-,22+,23+,24-/m0/s1
InChI key： BYGPNBOCMIOVDR-FBNJSBNQSA-N
SMILES： C[C@H]1CC(=O)[C@]2(C)[C@H]3Cc4occc4[C@@](C)(O)[C@@H]3[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]32O[C@]13C
Systematic name  (3)：
  • (8β,10β,14S)-3β-メチル-6α,7β-ジアセトキシ-14-ヒドロキシ-4,5α:12,16-ジエポキシ-18-ノルカッサ-12,15-ジエン-1-オン
  • (1S,2R,5S,6R,8R,9S,10R,11S,12S)-10-(アセチルオキシ)-12-ヒドロキシ-2,5,6,12-テトラメチル-3-オキソ-7,16-ジオキサペンタシクロ[9.7.0.02,8.06,8.013,17]オクタデカ-13(17),14-ジエン-9-イル アセタート
  • (1S,2R,5S,6R,8R,9S,10R,11S,12S)-10-(acetyloxy)-12-hydroxy-2,5,6,12-tetramethyl-3-oxo-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-9-yl acetate
Other name (3)：
  • セサルピニン
  • Caesalpinin
  • (8β,10β,14S)-3β-Methyl-6α,7β-diacetoxy-14-hydroxy-4,5α:12,16-diepoxy-18-norcassa-12,15-dien-1-one
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