苯甲酸,3,4,5-三羟基-(2R,2'R,3R,3'R,4R)-2'-(3,4-二羟基苯基)-3,3',4,4'-四氢-3,5,5',7,7'-五羟基-2-(3,4,5-三羟基苯基)[4,8'-联-2H-1-苯并吡喃]-3'-基酯 | 126715-82-0
苯甲酸,3,4,5-三羟基-(2R,2'R,3R,3'R,4R)-2'-(3,4-二羟基苯基)-3,3',4,4'-四氢-3,5,5',7,7'-五羟基-2-(3,4,5-三羟基苯基)[4,8'-联-2H-1-苯并吡喃]-3'-基酯
Benzoic acid,3,4,5-trihydroxy-,(2R,2'R,3R,3'R,4R)-2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-3,5,5',7,7'-pentahydroxy-2-(3,4,5-trihydroxyphenyl)[4,8'-bi-2H-1-benzopyran]-3'-ylester
126715-82-0
C37H30O17
746.623900000001
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:苯甲酸,3,4,5-三羟基-(2R,2'R,3R,3'R,4R)-2'-(3,4-二羟基苯基)-3,3',4,4'-四氢-3,5,5',7,7'-五羟基-2-(3,4,5-三羟基苯基)[4,8'-联-2H-1-苯并吡喃]-3'-基酯结构式
名称和标识符
InChIKey |
LQQNPVZIFKLQPE-RGOYVLDUSA-N |
Inchi |
InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1 |
SMILES |
OC1C=CC([C@@H]2[C@H](OC(C3C=C(O)C(O)=C(O)C=3)=O)CC3=C(C([C@@H]4[C@@H](O)[C@@H](C5C=C(O)C(O)=C(O)C=5)OC5=CC(=CC(O)=C45)O)=C(C=C3O)O)O2)=CC=1O |
别名信息
- 英文别名 -
- Benzoic acid,3,4,5-trihydroxy-,(2R,2'R,3R,3'R,4R)-2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-3,5,5',7,7'-pentahydroxy-2-(3,4,5-trihydroxyphenyl)[4,8'-bi-2H-1-benzopyran]-3'-ylester
- [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
- Benzoic acid,3,4,5-trihydroxy-,(2R,2'R,3R,3'R,4R)-2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-3,5,5',7,7'-pentahydroxy-2-(3
- Epigallocatechin-(4beta->8)-epicatechin 3-O-gallate
- 126715-82-0
- Benzoic acid, 3,4,5-trihydroxy-, 2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-3,5,5',7,7'-pentahydroxy-2-(3,4,5-trihydroxyphenyl)[4,8'-bi-2H-1-benzopyran]-3'-yl ester, [2R-[2alpha,3alpha,4beta(2'R*,3'R*)]]-
- Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester
- DTXSID60331903
- (2R,2'R,3R,3'R,4R)-2'-(3,4-Dihydroxyphenyl)-3,3',4,4'-tetrahydro-3,5,5',7,7'-pentahydroxy-2-(3,4,5-trihydroxyphenyl)[4,8'-bi-2H-1-benzopyran]-3'-yl 3,4,5-trihydroxybenzoate
- [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl]3,4,5-trihydroxybenzoate
- Benzoic acid, 3,4,5-trihydroxy-, (2R,2'R,3R,3'R,4R)-2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-3,5,5',7,7'-pentahydroxy-2-(3,4,5-trihydroxyphenyl)[4,8'-bi-2H-1-benzopyran]-3'-yl ester
- Q27106485
- 22RQB22ZCB
- Epigallocatechin(4b->8)epicatechin 3-O-gallate
- LMPK12030008
- Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate
- CHEBI:4807
物化性质
实验特性
计算特性
精确分子量 |
746.1482 |
氢键供体数量 |
13 |
氢键受体数量 |
17 |
可旋转化学键数量 |
6 |
同位素质量 |
746.14829948g/mol |
重原子数量 |
54 |
复杂度 |
1270 |
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) |
3.2 |
拓扑分子极性表面积 |
308Ų |
苯甲酸,3,4,5-三羟基-(2R,2'R,3R,3'R,4R)-2'-(3,4-二羟基苯基)-3,3',4,4'-四氢-3,5,5',7,7'-五羟基-2-(3,4,5-三羟基苯基)[4,8'-联-2H-1-苯并吡喃]-3'-基酯推荐生产厂家