Chem
J-GLOBAL ID：200907032386421837   Nikkaji number：J9.759D

Aconine

アコニン
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： C25H41NO9
Molecular formula furigana： C25-H41-N-O9
Molecular weight： 499.601
InChI： InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12?,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24+,25-/m1/s1
InChI key： SQMGCPHFHQGPIF-LJUUFYRSSA-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](O)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@H](CC2O)OC
Systematic name  (5)：
  • 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
  • (15S,16S)-20-エチル-1α,6α,16-トリメトキシ-4-(メトキシメチル)アコニタン-3α,8β,13β,14α,15-ペンタオール
  • (15S,16S)-20-エチル-1α,6α,16-トリメトキシ-4-(メトキシメチル)アコニタン-3α,8,13,14α,15-ペンタオール
  • (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-エチル-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-4,5,7,8,14-ペンタオール
  • (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
Other name (5)：
  • アコニン
  • Aconine
  • (15S,16S)-20-Ethyl-1α,6α,16-trimethoxy-4-(methoxymethyl)aconitane-3α,8β,13β,14α,15-pentol
  • 20-Ethyl-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-3α,8,13,14α,15α-pentol
  • (15S,16S)-20-Ethyl-1α,6α,16-trimethoxy-4-(methoxymethyl)aconitane-3α,8,13,14α,15-pentaol
CAS registry number： 509-20-6
Regulation number (1)：
  • AR5560000
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