6,14-dimethyl-12-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaene-16,17-dione

• ChemBase编号: 154771
• 分子式: C18H12O3
• 平均质量: 276.28608
• 单一同位素质量: 276.07864424
• SMILES: Cc1cccc2c1ccc1c2C(=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,^7.0^1^1,^1^5]heptadeca-1(10),2,4,6,8,11(15),13-heptaene-16,17-dione
• IUPAC传统名: 6,14-dimethyl-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(10),2,4,6,8,11(15),13-heptaene-16,17-dione
• 别名: Tanshinon I; Tanshinone A; Tanshinquinone I; Tanshinone I

登记号

• CAS号: 568-73-0
• MDL号: MFCD00210563
• PubChem SID: 162248909
• 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

理化性质

• 溶解度: methanol: soluble5 mg/mL
• 外观: red powder; Red powder

安全信息

• 德国WGK号: 3
• GHS危险声明: H413
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (HPLC); ≥98.0% (HPLC)
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C18H12O3

详细说明

Sigma Aldrich - T5330

Biochem/physiol Actions
Phenanthrenequinone constituent of Chinese medicinal herb Danshen (Salvia miltiorrhiza). Modulates or prevents breast cancer metastasis by regulating adhesion molecules.1 Anti-inflammatory.2

Sigma Aldrich - 80714

Biochem/physiol Actions
Phenanthrenequinone constituent of Chinese medicinal herb Danshen (Salvia miltiorrhiza). Modulates or prevents breast cancer metastasis by regulating adhesion molecules.1 Anti-inflammatory.2