(1E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-diene-3,5-dione

• ChemBase编号: 167201
• 分子式: C19H16O6
• 平均质量: 340.32674
• 单一同位素质量: 340.09468823
• SMILES: c1(c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c1ccc(c(c1)O)O)O)O
• Canonical SMILES: O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C19H16O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h1-10,22-25H,11H2/b5-1+,6-2+
• InChIKey: OJFGQVZAISEIPG-IJIVKGSJSA-N

名称和登记号

名称

• IUPAC标准名: (1E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-diene-3,5-dione
• IUPAC传统名: (1E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-diene-3,5-dione
• 别名: (1E,6E)-1,7-Bis(3,4-dihydroxyphenyl)-1,6-heptadiene-3,5-dione; Bis(3,4-Dihydroxy-trans-cinnamoyl)methane; Didemethyl Curcumin

登记号

• CAS号: 60831-46-1
• PubChem SID: 162261334
• PubChem CID: 5469425

理论计算性质

• Acid pKa: 8.652969
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.832433
• LogD (pH = 7.4): 3.8089123
• Log P: 3.8327365
• 摩尔折射率: 94.846 cm^3
• 极化性: 35.057415 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Brownish Yellow Solid
• 熔点: 202-206°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D439500

A metabolite of Curcumin (C838500) with potent activity against Trypanosoma and Leishmania species.

参考文献

• Asai, A., et al.: Life Sci., 67, 2785 (2000)
• Sharma, R., et al.: Eur. J. Cancer, 41, 1955 (2000)
• King, R., et al.: Curr. Drug Metab., 7, 541 (2000)