(2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase编号: 305728
• 分子式: C39H32O14
• 平均质量: 724.66298
• 单一同位素质量: 724.1792057
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)/C=C\c1ccc(cc1)O)O)OC(=O)/C=C\c1ccc(cc1)O)C)c1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)/C=C\C(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C\c1ccc(cc1)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
• InChI: InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)34(48)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6-,17-7-/t20-,34+,35-,38+,39-/m0/s1
• InChIKey: KMOHJUXDKSMQOG-CPUVFPGGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC传统名: (2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate
• 别名: 2",4"-Di-O-(Z-p-coumaroyl)afzelin

登记号

• CAS号: 205534-17-4

理论计算性质

• Acid pKa: 6.371529
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): 6.611722
• LogD (pH = 7.4): 5.501555
• Log P: 6.6662908
• 摩尔折射率: 188.8481 cm^3
• 极化性: 72.15516 Å^3
• 极化表面积: 218.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder