Chem
J-GLOBAL ID：200907088131688061   Nikkaji number：J10.350K

Jesaconitine

ジェサコニチン
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： C35H49NO12
Molecular formula furigana： C35-H49-N-O12
Molecular weight： 675.772
InChI： InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21?,22+,23-,24+,25+,26-,27-,28+,29-,30+,32+,33?,34+,35-/m1/s1
InChI key： MGTJNQWIXFSPLC-WPQGVRHOSA-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)cc5)[C@@H]1[C@]4(OC(=O)C)[C@@H](O)[C@@H]3OC)[C@H](CC2O)OC
Systematic name  (3)：
  • (15S,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,15-ペンタオール8-アセタート14-(4-メトキシベンゾアート)
  • (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(アセチルオキシ)-11-エチル-5,7,14-トリヒドロキシ-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 4-メトキシベンゾアート
  • (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl 4-methoxybenzoate
Other name (3)：
  • ジェサコニチン
  • Jesaconitine
  • (15S,16S)-20-Ethyl-1α,6α,16-trimethoxy-4-(methoxymethyl)aconitane-3α,8,13,14α,15-pentol 8-acetate 14-(4-methoxybenzoate)
CAS registry number： 16298-90-1
KEGG COMPOUND： C08692
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