Chem
J-GLOBAL ID：200907097428214645   Nikkaji number：J506.419H

Benzoylmesaconine

ベンゾイルメサコニン
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： C31H43NO10
Molecular formula furigana： C31-H43-N-O10
Molecular weight： 589.682
InChI： InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17?,18+,19-,20+,21+,22-,23-,24+,25-,26+,28+,29?,30+,31-/m1/s1
InChI key： PULWZCUZNRVAHT-NRJHTEGDSA-N
SMILES： COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@H](CC2O)OC
Systematic name  (3)：
  • 1α,6α,16β-トリメトキシ-4-(メトキシメチル)-20-メチルアコニタン-3α,8,13,14α,15α-ペンタオール14-ベンゾアート
  • (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,8,14-テトラヒドロキシ-6,16,18-トリメトキシ-13-(メトキシメチル)-11-メチル-11-アザヘキサシクロ[7.7.2.12,5.01,10.03,8.013,17]ノナデカン-4-イル ベンゾアート
  • (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate
Other name (7)：
  • ベンゾイルメサコニン
  • Benzoylmesaconine
  • 1α,6α,16β-Trimethoxy-4-(methoxymethyl)-20-methylaconitane-3α,8,13,14α,15α-pentol 14-benzoate
  • 8-デアセチルメサコニチン
  • 8-Deacetylmesaconitine
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CAS registry number： 63238-67-5
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