Chem
J-GLOBAL ID：200907087266872630   Nikkaji number：J1.900.791J

α-Sapinine

α-サピニン
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： C30H37NO7
Molecular formula furigana： C30-H37-N-O7
Molecular weight： 523.626
InChI： InChI=1S/C30H37NO7/c1-15-11-21-20(24(15)34)12-18(14-32)13-22-25-28(4,5)30(25,38-17(3)33)26(16(2)29(21,22)36)37-27(35)19-9-7-8-10-23(19)31-6/h7-11,13,16,20-22,25-26,31-32,36H,12,14H2,1-6H3/t16-,20-,21-,22+,25-,26-,29+,30-/m1/s1
InChI key： KBSBUGUKMIUBEE-RBUHZZTDSA-N
SMILES： CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)C)CO
Systematic name  (3)：
  • 2-(メチルアミノ)安息香酸[[(1aR)-9aα-(アセチルオキシ)-1aα,1bβ,4,4aα,5,7aα,7b,8,9,9a-デカヒドロ-7bα-ヒドロキシ-3-(ヒドロキシメチル)-1,1,6,8α-テトラメチル-5-オキソ-1H-シクロプロパ[3,4]ベンゾ[1,2-e]アズレン]-9β-イル]
  • (1R,2R,6R,10S,11R,13S,14R,15R)-13-(アセチルオキシ)-1-ヒドロキシ-8-(ヒドロキシメチル)-4,12,12,15-テトラメチル-5-オキソテトラシクロ[8.5.0.02,6.011,13]ペンタデカ-3,8-ジエン-14-イル 2-(メチルアミノ)ベンゾアート
  • (1R,2R,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-14-yl 2-(methylamino)benzoate
Other name (3)：
  • 2-(Methylamino)benzoic acid [[(1aR)-9aα-(acetyloxy)-1aα,1bβ,4,4aα,5,7aα,7b,8,9,9a-decahydro-7bα-hydroxy-3-(hydroxymethyl)-1,1,6,8α-tetramethyl-5-oxo-1H-cyclopropa[3,4]benzo[1,2-e]azulene]-9β-yl] ester
  • α-サピニン
  • α-Sapinine
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