Chem
J-GLOBAL ID：200907041567681210   Nikkaji number：J14.043K

Isofumigaclavine A

イソフミガクラビンA
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： C18H22N2O2
Molecular formula furigana： C18-H22-N2-O2
Molecular weight： 298.386
InChI： InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+,17+,18+/m0/s1
InChI key： GJSSYQDXZLZOLR-QMHBMSAFSA-N
SMILES： C[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc([C@H]2[C@@H]1OC(=O)C)c34
Systematic name  (3)：
  • 6,8β-ジメチルエルゴリン-9α-オールアセタート
  • (2R,3R,4S,7R)-4,6-ジメチル-6,11-ジアザテトラシクロ[7.6.1.02,7.012,16]ヘキサデカ-1(16),9,12,14-テトラエン-3-イル アセタート
  • (2R,3R,4S,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-3-yl acetate
Other name (5)：
  • ロクエホルチンA
  • Roquefortine A
  • 6,8β-Dimethylergolin-9α-ol acetate
  • イソフミガクラビンA
  • Isofumigaclavine A
CAS registry number： 58800-19-4
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