(2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

• ChemBase编号: 129113
• 分子式: C30H26O12
• 平均质量: 578.52024
• 单一同位素质量: 578.14242627
• SMILES: Oc1ccc(cc1O)[C@H]1Oc2cc(O)c([C@@H]3c4c(cc(O)cc4O)O[C@@H]([C@H]3O)c3ccc(O)c(O)c3)c(O)c2C[C@@H]1O
• Canonical SMILES: Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1
• InChIKey: GMISZFQPFDAPGI-ZBRHZRBFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
• IUPAC传统名: (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
• 别名: Procyanidin B6; Procyanidin B6

登记号

• PubChem SID: 162223412
• PubChem CID: 474540
• Chemspider ID: 416635
• 维基百科标题: Procyanidin_B6

理论计算性质

• Acid pKa: 8.696085
• 质子受体: 12
• 质子供体: 10
• LogD (pH = 5.5): 3.1154704
• LogD (pH = 7.4): 3.0940714
• Log P: 3.115745
• 摩尔折射率: 146.508 cm^3
• 极化性: 56.12421 Å^3
• 极化表面积: 220.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false