Chem
J-GLOBAL ID：200907094152150959   Nikkaji number：J34.264E

Falaconitine

ファラコニチン
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/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/t19-,22?,23+,24+,25-,26+,27+,28-,29-,30-,32+,33?,34+/m1/s1
InChI key： AWCSAXLOUNZFKK-LWZNMDTCSA-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]1C4=C[C@@H]3OC)[C@H](CC2O)OC
Systematic name  (3)：
  • 8,15-ジデヒドロ-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,13,14α-トリオール14-(3,4-ジメトキシベンゾアート)
  • (1S,2R,3S,4R,5S,6S,9R,10R,13R,14R,16S,17S,18R)-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-7-エン-4-イル 3,4-ジメトキシベンゾアート
  • (1S,2R,3S,4R,5S,6S,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl 3,4-dimethoxybenzoate
Other name (3)：
  • ファラコニチン
  • Falaconitine
  • 8,15-Didehydro-20-ethyl-1α,6α,16β-trimethoxy-4-methoxymethylaconitane-3α,13,14α-triol 14-(3,4-dimethoxybenzoate)
CAS registry number： 62926-57-2
KEGG COMPOUND： C08683
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