(2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-2-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

• ChemBase编号: 129839
• 分子式: C36H28O16
• 平均质量: 716.59792
• 单一同位素质量: 716.13773482
• SMILES: Oc1cc(cc(O)c1O)C(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc2cc(cc(O)c(=O)c2c(O)c1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O
• Canonical SMILES: Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc2cc(cc(c(=O)c2c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O
• InChI: InChI=1S/C36H28O16/c37-15-6-20(39)17-10-25(44)34(50-26(17)8-15)13-1-12-2-19(30(45)33(48)29(12)32(47)24(43)3-13)35-28(11-18-21(40)7-16(38)9-27(18)51-35)52-36(49)14-4-22(41)31(46)23(42)5-14/h1-9,25,28,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t25-,28-,34-,35-/m1/s1
• InChIKey: AATSUYYYTHJRJO-RZYARBFNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-2-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
• IUPAC传统名: theaflavin-3-gallate
• 别名: Theaflavin-3'-monogallate; TFMG; TF-2; Theaflavin-3-gallate

登记号

• CAS号: 28543-07-9
• PubChem SID: 162224125
• PubChem CID: 467321; 22833650
• Chemspider ID: 17216344
• 维基百科标题: Theaflavin-3-gallate

理论计算性质

• Acid pKa: 7.630697
• 质子受体: 15
• 质子供体: 11
• LogD (pH = 5.5): 4.409685
• LogD (pH = 7.4): 4.1909747
• Log P: 4.4128675
• 摩尔折射率: 180.0321 cm^3
• 极化性: 67.6444 Å^3
• 极化表面积: 284.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false