(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one

• ChemBase编号: 175738
• 分子式: C22H23NO7
• 平均质量: 413.42052
• 单一同位素质量: 413.14745208
• SMILES: c12c(c(c3c(c1)CCN([C@H]3[C@@H]1c3c(C(=O)O1)c(c(cc3)OC)OC)C)OC)OCO2
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
• InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one
• IUPAC传统名: noscapine
• 别名: (3S)-6,7-Dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-1(3H)-isobenzofuranone; (-)-α-Narcotine; (-)-Narcotine; α-Narcotine; Capval; Coscopin; Opianine; Terbenol; Tusscapine; Vadebex; Noscapine

登记号

• CAS号: 128-62-1
• PubChem SID: 164231648
• PubChem CID: 275196

理论计算性质

• Acid pKa: 14.593244
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5909894
• LogD (pH = 7.4): 2.5351286
• Log P: 2.58071
• 摩尔折射率: 107.0761 cm^3
• 极化性: 41.770374 Å^3
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 174-176°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - N882000

Antitussive.

参考文献

• Tsunoda, N., et al.: Xenobiotica, 9, 181 (1979)
• Dhalstroem, B., et al.: Eur. J. Clin. Pharmacol., 22, 535 (1979)
• Al-Yahya, M.A., et al.: Anal. Profiles Drug Subs., 11, 407 (1979)