4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-9-(4-(((1S)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aR)-
基本情報
- CAS
77754-91-7- 標準SMILES
COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc4c(cc3O)-c3c(O)c(OC)cc5c3[C@@H](C4)N(C)CC5)cc1)N(C)CC2- InChIKey
BOIKIQGXBLVZFH-WUFINQPMSA-N- 分子式
- C36H38N2O6
- 平均分子量
- 594.7 g/mol
- 単同位体質量
- 594.27298694
概要
4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-9-(4-(((1S)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aR)- has been reported in Berberis orthobotrys, Berberis lycium, and Berberis ilicifolia with data available.
名称と識別子
- 優先名称
- 4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-9-(4-(((1S)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aR)-
- IUPAC
- (6aR)-9-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
名称と別名
77754-91-7Chitraline4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-9-(4-(((1S)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aR)-DTXSID50998948(6aR)-9-(4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol9-{4-[(7-Hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
データベース識別子
- CAS
77754-91-7- PubChem CID
- 157105
- DTXSID
DTXSID50998948- Nikkaji
- J2.401.994B
物性
構造計算による物性
- XLogP
- 5.8
- 極性表面積
- 94.9 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 8
- 回転可能結合数
- 6
- 重原子数
- 44
- 形式電荷
- 0
- 複雑度
- 963
関連反応
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