6,14-dimethyl-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2,4,6,8,11(15),13-heptaene-16,17-dione

• ChemBase编号: 72989
• 分子式: C18H12O3
• 平均质量: 276.28608
• 单一同位素质量: 276.07864424
• SMILES: c1ccc2c(c1C)ccc1c2C(=O)C(=O)c2c1occ2C
• Canonical SMILES: Cc1coc2c1C(=O)C(=O)c1c2ccc2c1cccc2C
• InChI: InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
• InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,14-dimethyl-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2,4,6,8,11(15),13-heptaene-16,17-dione; 6,14-dimethyl-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,3,5,7,9,11(15),13-heptaene-16,17-dione
• IUPAC传统名: 6,14-dimethyl-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2,4,6,8,11(15),13-heptaene-16,17-dione; 6,14-dimethyl-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,3,5,7,9,11(15),13-heptaene-16,17-dione
• 别名: Tanshinone I; 1,6-dimethylphenanthro[1,2-b]furan-10,11-dione

登记号

• CAS号: 568-73-0
• PubChem SID: 162037909
• PubChem CID: 114917

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9952722
• LogD (pH = 7.4): 3.9952722
• Log P: 3.9952722
• 摩尔折射率: 80.0745 cm^3
• 极化性: 32.294983 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: Free Base
• 分类: Genuine Natural Compounds

详细说明

Selleck Chemicals - S2364

Research Area: Cancer
Biological Activity:
Tanshinone I is isolated from Danshen. Tanshinone I, cryptotanshinone and dihydrotanshinone, are structurally similar to tanshinone IIA and may possess similar cytotoxic effects on tumor cells. In preliminary data, tanshinone I possesses the strongest inhibitory effect on tumor necrosis factor-α (TNF-α)-induced adhesion molecules. [1]

参考文献

• http://carcin.oxfordjournals.org/content/29/10/1885.full