(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

• ChemBase编号: 73154
• 分子式: C21H20O6
• 平均质量: 368.3799
• 单一同位素质量: 368.12598836
• SMILES: c1(c(ccc(c1)/C=C/C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O)O)OC
• Canonical SMILES: COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)ccc1O
• InChI: InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-
• InChIKey: ZIUSSTSXXLLKKK-KOBPDPAPSA-N

名称和登记号

名称

• IUPAC标准名: (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one; 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
• IUPAC传统名: golden seal; tumeric; 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
• 别名: Diferuloylmethane; Natural Yellow 3; C.I. 75300; Curcumin; Curcumin; C.I. 753000; (E,E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione; Turmeric yellow

登记号

• CAS号: 458-37-7
• EC号: 207-280-5
• PubChem SID: 162038074
• PubChem CID: 5281767

理论计算性质

• Acid pKa: 8.789717
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.7588172
• LogD (pH = 7.4): 3.7416093
• Log P: 3.7590394
• 摩尔折射率: 106.1263 cm^3
• 极化性: 39.174744 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Orange powder

安全信息

• 保存条件: 0°C; -20°C
• RTECS编号: MI5230000

产品相关信息

• 成盐信息: Free Base

详细说明

MP Biomedicals - 02190313

C.I. 75300
Natural Yellow 3
Crystalline

Selleck Chemicals - S1848

Biological Activity:
Curcumin is the principal curcuminoid of the popular Indian spice turmeric, which is a member of the ginger family (Zingiberaceae). The curcuminoids are polyphenols and are responsible for the yellow color of turmeric. Curcumin can exist in at least two tautomeric forms, keto and enol. The enol form is more energetically stable in the solid phase and in solution. [1]

参考文献

• http://en.wikipedia.org/wiki/Curcumin