Chem
J-GLOBAL ID：200907009588249490   Nikkaji number：J21.675E

Pseudaconitine

プソイドアコニチン
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： C36H51NO12
Molecular formula furigana： C36-H51-N-O12
Molecular weight： 689.799
InChI： InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23?,24+,25+,26-,27+,28+,29-,30-,31-,33+,34?,35-,36+/m1/s1
InChI key： YVPYMQHYESYLIR-LKBWSIAHSA-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)c5ccc(OC)c(OC)c5)[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-(3,4-ジメトキシベンゾアート)
  • (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 3,4-ジメトキシベンゾアート
  • (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 3,4-dimethoxybenzoate
Other name (4)：
  • プソイドアコニチン
  • Pseudaconitine
  • Pseudoaconitine
  • (16S)-20-Ethyl-1α,6α,16-trimethoxy-4-methoxymethylaconitane-3α,8,13,14α-tetrol 8-acetate 14-(3,4-dimethoxybenzoate)
CAS registry number： 127-29-7
KEGG COMPOUND： C08704
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