原花青素B-5 3,3'-二-O-没食子酸酯 | 106533-60-2
原花青素B-5 3,3'-二-O-没食子酸酯
Procyanidin B-5 3,3'-di-O-gallate
106533-60-2
C44H34O20
882.7288
名称和标识符
InChIKey |
LFBGVECYPPCVDS-QNPRKUGLSA-N |
Inchi |
1S/C44H34O20/c45-19-11-25(50)34-32(12-19)62-41(16-2-4-22(47)24(49)6-16)42(64-44(60)18-9-29(54)39(58)30(55)10-18)36(34)35-26(51)14-31-20(37(35)56)13-33(40(61-31)15-1-3-21(46)23(48)5-15)63-43(59)17-7-27(52)38(57)28(53)8-17/h1-12,14,33,36,40-42,45-58H,13H2/t33-,36-,40-,41-,42-/m1/s1 |
SMILES |
O1C2=C([H])C(=C([H])C(=C2[C@]([H])(C2C(=C([H])C3=C(C=2O[H])C([H])([H])[C@]([H])([C@@]([H])(C2C([H])=C([H])C(=C(C=2[H])O[H])O[H])O3)OC(C2C([H])=C(C(=C(C=2[H])O[H])O[H])O[H])=O)O[H])[C@]([H])([C@@]1([H])C1C([H])=C([H])C(=C(C=1[H])O[H])O[H])OC(C1C([H])=C(C(=C(C=1[H])O[H])O[H])O[H])=O)O[H])O[H] |
别名信息
- 英文别名 -
- Benzoic acid,3,4,5-trihydroxy-,1,1'-[(2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-5,5',7,7'-tetrahydroxy[4,6'-bi-2H-1-benzopyran]-3,3'-diyl]ester
- [(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihyd
- PROCYANIDINB533DIOGALLATE
- AC1L3UVE
- Ambap
- amp
- CHEBI:27589
- CHEMBL447373
- procyanidin B4
- procyanidin B-4
- procyanidin B-5 3,3'-di-O-gallate
- SureCN718738
- Procyanidin B5 3
- 3,3'-Di-O-galloylprocyanidin B5
- Procyanidin B5 3,3'-di-O-gallate
- [(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
- 3-O-Galloylepicatechin-(4beta->6)-epicatechin-3-O-gallate
- (2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,6
- HY-N9777
- Procyanidin B-5 3,3'-di-O-gallate
- 106533-60-2
- [(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-4-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
- F92801
- (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyphenyl)carbonyloxy]-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
- DTXSID20147643
- CS-0203770
- (2R,3R)-2-(3,4-Dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
- (2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3'-diyl bis(3,4,5-trihydroxybenzoate)
- CHEBI:185582
- AKOS040762692
物化性质
实验特性
LogP |
4.95800 |
PSA |
354.28 |
折射率 |
1.915 |
沸点 |
1173.4±65.0 °C at 760 mmHg |
蒸气压 |
0.0±0.3 mmHg at 25°C |
闪点 |
355.7±27.8 °C |
颜色与性状 |
Brown powder |
密度 |
2.0±0.1 g/cm3 |
计算特性
精确分子量 |
882.16422 |
氢键供体数量 |
14 |
氢键受体数量 |
20 |
可旋转化学键数量 |
9 |
同位素质量 |
882.16434347 g/mol |
重原子数量 |
64 |
复杂度 |
1580 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
5 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
4.7 |
互变异构体数量 |
986 |
表面电荷 |
0 |
拓扑分子极性表面积 |
354 |
分子量 |
882.7 |