Chem
J-GLOBAL ID：200907043135702197   Nikkaji number：J245.951E

Lycaconitine

リカコニチン
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： C36H48N2O10
Molecular formula furigana： C36-H48-N2-O10
Molecular weight： 668.784
InChI： InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21-,23+,24?,27-,28+,29-,30+,32+,33+,34-,35+,36?/m1/s1
InChI key： KFXVNXQXPRPLQA-USVQKKQWSA-N
SMILES： CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
Systematic name  (3)：
  • 4-[[[2-(2,5-ジオキソ-1-ピロリジニル)ベンゾイル]オキシ]メチル]-20-エチル-1α,6β,14α,16β-テトラメトキシアコニタン-7,8-ジオール
  • [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-エチル-8,9-ジヒドロキシ-4,6,16,18-テトラメトキシ-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-13-イル]メチル 2-(2,5-ジオキソピロリジン-1-イル)ベンゾアート
  • [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
Other name (3)：
  • Lycaconitine
  • リカコニチン
  • 4-[[[2-(2,5-Dioxo-1-pyrrolidinyl)benzoyl]oxy]methyl]-20-ethyl-1α,6β,14α,16β-tetramethoxyaconitane-7,8-diol
CAS registry number： 25867-19-0
KEGG COMPOUND： C08696
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