5-[2-(dimethylamino)ethyl]-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

• ChemBase编号: 178084
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c1(=O)c2c3c4c(o1)c(cc(c4c(=O)oc3c(cc2)OC)CCN(C)C)OC
• Canonical SMILES: COc1cc(CCN(C)C)c2c3c1oc(=O)c1c3c(oc2=O)c(cc1)OC
• InChI: InChI=1S/C20H19NO6/c1-21(2)8-7-10-9-13(25-4)18-16-14(10)20(23)27-17-12(24-3)6-5-11(15(16)17)19(22)26-18/h5-6,9H,7-8H2,1-4H3
• InChIKey: MTAWKURMWOXCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethylamino)ethyl]-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
• IUPAC传统名: 5-[2-(dimethylamino)ethyl]-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
• 别名: 1-[2-(Dimethylamino)ethyl]-3,8-dimethoxy-[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione; Thaspine; NSC 688259; Taspin; Taspine

登记号

• CAS号: 602-07-3
• PubChem SID: 164233994
• PubChem CID: 215159

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89893484
• LogD (pH = 7.4): 0.79829156
• Log P: 2.1448991
• 摩尔折射率: 98.9081 cm^3
• 极化性: 38.808117 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White Solid
• 熔点: >300°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T007800

It is an alkaloid isolated from Radix et Rhizoma Leonticis. It shows various pharmaceutical properties: bacteriostatic, wound healing, cytotoxicity, immunosuppression, acetilcholinesterase inhibition, and inhibition of the activity of tumor angiogenesis.

参考文献

• Perdue, G.P., et al.: J. Pharm. Sci., 68, 124 (1979)
• Tsacheva, I., et al.: J. Biosci., 59, 528 (1979)
• Zhang, Y., et al.: Cancer Lett., 262 103 (1979)