Chem
J-GLOBAL ID：200907063385295636   Nikkaji number：J462.771G

Deoxyaconitine

デオキシアコニチン
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： C34H47NO10
Molecular formula furigana： C34-H47-N-O10
Molecular weight： 629.747
InChI： InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/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： PHASMOUKYDUAOZ-OYWAGZGQSA-N
SMILES： CCN1C[C@]2(COC)CCC(OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(=O)C)([C@@H]([C@H](OC)[C@H]23)[C@@H]14)[C@@H](O)[C@@H]6OC
Systematic name  (3)：
  • 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-8,13,14α,15α-テトラオール8-アセタート14-ベンゾアート
  • (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13S,16S,17R,18R)-8-(アセチルオキシ)-11-エチル-5,7-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,5R,6S,7S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-5,7-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)：
  • デオキシアコニチン
  • Deoxyaconitine
  • 20-Ethyl-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-8,13,14α,15α-tetrol 8-acetate 14-benzoate
  • 3-デオキシアコニチン
  • 3-Deoxyaconitine
CAS registry number： 3175-95-9
Application (1)：
diterpenoid alkaloid
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