Chem
J-GLOBAL ID:200907025416840051   Nikkaji number:J2.394.567C

Pyroaconitine

ピロアコニチン
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: C32H43NO9
Molecular formula furigana: C32-H43-N-O9
Molecular weight: 585.694
InChI: InChI=1S/C32H43NO9/c1-6-33-14-30(15-38-2)18(34)12-19(39-3)32-17-13-31(37)27(42-29(36)16-10-8-7-9-11-16)20(17)21(23(35)28(31)41-5)22(26(32)33)24(40-4)25(30)32/h7-11,17-22,24-28,34,37H,6,12-15H2,1-5H3/t17-,18?,19+,20+,21+,22+,24+,25-,26-,27-,28+,30+,31?,32+/m1/s1
InChI key: RMTJALKWXOBAMX-UKOCVMGYSA-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](OC(=O)c5ccccc5)[C@@H]1[C@@H]4C(=O)[C@@H]3OC)[C@H](CC2O)OC
Systematic name  (3):
  • 14α-(ベンゾイルオキシ)-20-エチル-3α,13-ジヒドロキシ-1α,6α,16β-トリメトキシ-4-(メトキシメチル)アコニタン-15-オン
  • (1S,2R,3S,4R,5R,6R,8S,9R,10R,13R,14R,16S,17S,18R)-11-エチル-5,14-ジヒドロキシ-6,16,18-トリメトキシ-13-(メトキシメチル)-7-オキソ-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,3S,4R,5R,6R,8S,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-7-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate
Other name (3):
  • 14α-(Benzoyloxy)-20-ethyl-3α,13-dihydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-15-one
  • ピロアコニチン
  • Pyroaconitine
CAS registry number: 561-05-7
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