基本情報
- CAS
138355-96-1- 標準SMILES
COc1cc2c(cc1OC)[C@@H](Nc1ccc(C#N)cc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(O)c(OC)c1- InChIKey
WGEAIKSPJFUISL-ULBKPHCJSA-N- 分子式
- C29H28N2O7
- 平均分子量
- 516.5 g/mol
- 単同位体質量
- 516.18965124
名称と識別子
- 優先名称
- (3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile
- IUPAC
- 4-[[(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl]amino]benzonitrile
名称と別名
138355-96-1NSC 642328(3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrileNSC-6423283FWX866PK4CHEMBL1000994-{[(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-4-yl]amino}benzonitrileNaphtho[2,3-c]furan, benzonitrile deriv.4-[[(3aS,4S,9R,9aR)-1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho[2,3-c]furan-4-yl]amino]benzonitrile4-[[(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-6,7-dimethoxy-1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-4-yl]amino]benzonitrileBenzonitrile, 4-[[(3aS,4S,9R,9aR)-1,3,3a,4,9,9a-hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho[2,3-c]furan-4-yl]amino]-Benzonitrile, 4-[[1,3,3a,4,9,9a-hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho[2,3-c]furan-4-yl]amino]-, [3aS-(3a.alpha.,4.beta.,9.alpha.,9a.beta.)]-
名称をさらに表示
Benzonitrile, 4-[[1,3,3a,4,9,9a-hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho[2,3-c]furan-4-yl]amino]-, [3aS-(3aalpha,4beta,9alpha,9abeta)]-
物性
構造計算による物性
- XLogP
- 3.9
- 極性表面積
- 119 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 9
- 回転可能結合数
- 7
- 重原子数
- 38
- 形式電荷
- 0
- 複雑度
- 856
関連反応
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