Chem
J-GLOBAL ID：200907014492340384   Nikkaji number：J55.076K

Hypaconitine

ヒパコニチン
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： C33H45NO10
Molecular formula furigana： C33-H45-N-O10
Molecular weight： 615.720
InChI： InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31?,32+,33-/m1/s1
InChI key： FIDOCHXHMJHKRW-OKPNSCFHSA-N
SMILES： COC[C@@]12CC[C@H](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]13)[C@H]4N(C)C2)[C@@H](O)[C@@H]6OC
Systematic name  (3)：
  • 1α,6α,16β-トリメトキシ-4-(メトキシメチル)-20-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)-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-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)-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate
Other name (3)：
  • Hypaconitine
  • ヒパコニチン
  • 1α,6α,16β-Trimethoxy-4-(methoxymethyl)-20-methylaconitane-8,13,14α,15α-tetrol 8-acetate 14-benzoate
CAS registry number： 6900-87-4
Regulation number (1)：
  • AR5565000
KEGG COMPOUND： C08688
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