Chem
J-GLOBAL ID：200907011893635949   Nikkaji number：J1.900.794D

2-(Methylamino)benzoic acid [[(1aR)-9aα-(acetyloxy)-1aα,1bβ,4,4aβ,5,7aα,7b,8,9,9a-decahydro-7bα-hydroxy-1,1,6,8α-tetramethyl-5-oxo-3-(2-oxoethyl)-1H-cyclopropa[3,4]benzo[1,2-e]azulene]-9β-yl] ester

12-(2-メチルアミノベンゾイル)-4β-デオキシホルバルデヒド-13-アセタート
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： C31H37NO7
Molecular formula furigana： C31-H37-N-O7
Molecular weight： 535.637
InChI： InChI=1S/C31H37NO7/c1-16-13-22-21(25(16)35)14-19(11-12-33)15-23-26-29(4,5)31(26,39-18(3)34)27(17(2)30(22,23)37)38-28(36)20-9-7-8-10-24(20)32-6/h7-10,12-13,15,17,21-23,26-27,32,37H,11,14H2,1-6H3/t17-,21+,22-,23+,26-,27-,30+,31-/m1/s1
InChI key： ZOCVOIBPLFDXFZ-HTLHVMMUSA-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)CC=O
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,4,4aβ,5,7aα,7b,8,9,9a-デカヒドロ-7bα-ヒドロキシ-1,1,6,8α-テトラメチル-5-オキソ-3-(2-オキソエチル)-1H-シクロプロパ[3,4]ベンゾ[1,2-e]アズレン]-9β-イル]
  • (1R,2R,6S,10S,11R,13S,14R,15R)-13-(アセチルオキシ)-1-ヒドロキシ-4,12,12,15-テトラメチル-5-オキソ-8-(2-オキソエチル)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,6S,10S,11R,13S,14R,15R)-13-(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-8-(2-oxoethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-14-yl 2-(methylamino)benzoate
Other name (2)：
  • 2-(Methylamino)benzoic acid [[(1aR)-9aα-(acetyloxy)-1aα,1bβ,4,4aβ,5,7aα,7b,8,9,9a-decahydro-7bα-hydroxy-1,1,6,8α-tetramethyl-5-oxo-3-(2-oxoethyl)-1H-cyclopropa[3,4]benzo[1,2-e]azulene]-9β-yl] ester
  • 12-(2-メチルアミノベンゾイル)-4β-デオキシホルバルデヒド-13-アセタート
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