Chem
J-GLOBAL ID:200907030667226100   Nikkaji number:J9.871J

Aconitine

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: C34H47NO11
Molecular formula furigana: C34-H47-N-O11
Molecular weight: 645.746
InChI: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20?,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32?,33+,34-/m1/s1
InChI key: XFSBVAOIAHNAPC-FHSKPKTCSA-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(OC(=O)C)[C@@H](O)[C@@H]3OC)[C@H](CC2O)OC
Systematic name  (4):
  • 20-エチル-1α,6α,16β-トリメトキシ-14α-ベンゾイルオキシ-4-(メトキシメチル)アコニタン-3α,8,13,15α-テトラオール8-アセタート
  • 20-エチル-1α,6α,16β-トリメトキシ-4-(メトキシメチル)アコニタン-3α,8,13,14α,15α-ペンタオール8-アセタート14-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 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 benzoate
Other name (6):
  • アコニチン
  • Aconitine
  • 20-Ethyl-1α,6α,16β-trimethoxy-14α-benzoyloxy-4-(methoxymethyl)aconitane-3α,8,13,15α-tetrol 8-acetate
  • 20-Ethyl-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-3α,8,13,14α,15α-pentol 8-acetate 14-benzoate
  • (+)-アコニチン
Show all
CAS registry number: 302-27-2
Regulation number (2):
  • AR5960000
  • EINECS2061217
KEGG COMPOUND: C06091
Application (1):
diterpenoid alkaloid
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