8,8-dimethyl-2-(propan-2-yl)-3,4,5,6,7,8-hexahydrophenanthrene-3,4-dione

• ChemBase编号: 174631
• 分子式: C19H22O2
• 平均质量: 282.37678
• 单一同位素质量: 282.16197994
• SMILES: C1CC(c2c(C1)c1c(cc2)C=C(C(=O)C1=O)C(C)C)(C)C
• Canonical SMILES: CC(C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C)C
• InChI: InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3
• InChIKey: FEFAIBOZOKSLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8,8-dimethyl-2-(propan-2-yl)-3,4,5,6,7,8-hexahydrophenanthrene-3,4-dione
• IUPAC传统名: miltirone
• 别名: 5,6,7,8-Tetrahydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione; 5,6,7,8-Tetrahydro-2-isopropyl-8,8-dimethyl-3,4-phenanthrenedione; Miltiron; NSC 639662; Rosmariquinone; Miltirone

登记号

• CAS号: 27210-57-7
• PubChem SID: 164230541
• PubChem CID: 160142

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.372758
• LogD (pH = 7.4): 5.372758
• Log P: 5.372758
• 摩尔折射率: 86.1776 cm^3
• 极化性: 32.613434 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M344500

An active component in Salvia miltiorrhiza that has been shown to inhibit the increase in the abundance of the mRNA for the α4 subunit of the GABAA receptor induced by ethanol withdrawal in cultured hippocampal neurons. A potential phytotherapeutic agent

参考文献

• Mostallino, M. et al.: Eur. J. Pharmacol., 494, 83 (2004)
• Abenavoli, L. et al.: Rec. Prog. Med. Plants, 29, 19 (2004)
• Colombo, G. et al.: Alcohol. Clin. Exp. Res., 30, 754 (2004)