1-O-Methylpakistanine
基本情報
- CAS
36418-13-0- 標準SMILES
COc1cc2c(cc1OC)[C@H](Cc1ccc(Oc3cc4c(cc3O)-c3c(OC)c(OC)cc5c3[C@@H](C4)N(C)CC5)cc1)N(C)CC2- InChIKey
XMPDJTPBQGEPGK-XZWHSSHBSA-N- 分子式
- C38H42N2O6
- 平均分子量
- 622.7 g/mol
- 単同位体質量
- 622.30428706
概要
NSC 335647 has been reported in Berberis orthobotrys with data available.
名称と識別子
- 優先名称
- 1-O-Methylpakistanine
- IUPAC
- (6aR)-9-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol
名称と別名
1-O-MethylpakistanineO1-Methylpakistanine1MY76OWIFFNSC 335647UNII-1MY76OWIFFNSC-335647DTXSID40189944(+)-1-O-METHYLPAKISTANINE(6AR)-5,6,6A,7-TETRAHYDRO-1,2-DIMETHOXY-6-METHYL-9-(4-(((1S)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)-4H-DIBENZO(DE,G)QUINOLIN-10-OL4H-DIBENZO(DE,G)QUINOLIN-10-OL, 5,6,6A,7-TETRAHYDRO-1,2-DIMETHOXY-6-METHYL-9-(4-(((1S)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)-, (6AR)-4H-DIBENZO(DE,G)QUINOLIN-10-OL, 5,6,6A,7-TETRAHYDRO-1,2-DIMETHOXY-6-METHYL-9-(4-((1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)-, (R-(R*,S*))-(6aR)-9-(4-(((1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenoxy)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-10-ol
名称をさらに表示
(6aR)-9-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-olRefChem:76718DTXCID0011243536418-13-0NSC335647METHYLPAKISTANINE, 1-O-(6aR)-9-(4-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol
物性
構造計算による物性
- XLogP
- 6.4
- 極性表面積
- 72.9 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 8
- 回転可能結合数
- 8
- 重原子数
- 46
- 形式電荷
- 0
- 複雑度
- 994
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