Chem
J-GLOBAL ID：200907055359157311   Nikkaji number：J2.766.711B

Septentrionine

セプテントリオニン
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： C38H54N2O11
Molecular formula furigana： C38-H54-N2-O11
Molecular weight： 714.853
InChI： InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/t22-,23-,25+,26+,29-,30+,31-,32+,34+,35+,36-,37+,38?/m1/s1
InChI key： PXDSODACKDGKHO-ZTRDUARFSA-N
SMILES： CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@](C[C@@H]6OC)(OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
Systematic name  (3)：
  • 20-エチル-7-ヒドロキシ-1α,6β,8,14α,16β-ペンタメトキシアコニタン-4-メタノール4-[2-[(4-メトキシ-1,4-ジオキソブチル)アミノ]ベンゾアート]
  • [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-エチル-9-ヒドロキシ-4,6,8,16,18-ペンタメトキシ-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-(4-メトキシ-4-オキソブタンアミド)ベンゾアート
  • [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(4-methoxy-4-oxobutanamido)benzoate
Other name (3)：
  • 20-Ethyl-7-hydroxy-1α,6β,8,14α,16β-pentamethoxyaconitane-4-methanol 4-[2-[(4-methoxy-1,4-dioxobutyl)amino]benzoate]
  • Septentrionine
  • セプテントリオニン
CAS registry number： 70553-63-8
KEGG COMPOUND： C08706
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