Chem
J-GLOBAL ID:200907043815176848   Nikkaji number:J8.743B

Indaconitine

インダコニチン
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: C34H47NO10
Molecular formula furigana: C34-H47-N-O10
Molecular weight: 629.747
InChI: InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21?,22+,23+,24-,25+,26+,27-,28-,29-,31+,32?,33-,34+/m1/s1
InChI key: PHDZNMWTZQPAEW-GKDNAUILSA-N
SMILES: CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(=O)C)[C@H](CC2O)OC
Systematic name  (3):
  • (16S)-20-エチル-1α,6α,16-トリメトキシ-4-(メトキシメチル)アコニタン-3α,8,13,14α-テトラオール8-アセタート14-ベンゾアート
  • (1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(アセチルオキシ)-11-エチル-5,14-ジヒドロキシ-6,16,18-トリメトキシ-13-(メトキシメチル)-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,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate
Other name (5):
  • インダコニチン
  • アセチルベンゾイルプソイドアコニン
  • Indaconitine
  • Acetylbenzoylpseudaconine
  • (16S)-20-Ethyl-1α,6α,16-trimethoxy-4-(methoxymethyl)aconitane-3α,8,13,14α-tetrol 8-acetate 14-benzoate
CAS registry number: 4491-19-4
KEGG COMPOUND: C08691
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