863-03-6 (苯甲酸，3,4,5-三羟基-（2R，3R）-2-（3,4-二羟基苯基）-3,4-二氢-5,7-二羟基-2H-1-苯并吡喃-3-酯，rel-,Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester, rel-)

快速询单

结构式：

苯甲酸，3,4,5-三羟基-（2R，3R）-2-（3,4-二羟基苯基）-3,4-二氢-5,7-二羟基-2H-1-苯并吡喃-3-酯，rel-MOL文件

CAS号：

863-03-6

中文名称：

苯甲酸，3,4,5-三羟基-（2R，3R）-2-（3,4-二羟基苯基）-3,4-二氢-5,7-二羟基-2H-1-苯并吡喃-3-酯，rel-

英文名称：

Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester, rel-

分子式：

C₂₂H₁₈O₁₀

分子量：

442.372327327728

植物源：

象李硬香金檀

苯甲酸，3,4,5-三羟基-（2R，3R）-2-（3,4-二羟基苯基）-3,4-二氢-5,7-二羟基-2H-1-苯并吡喃-3-酯，rel-(863-03-6)名称与标识符

名称

英文别名：

Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester, rel-;[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;EPICATECHIN;LMPK12020092;Q27145772;SCHEMBL4639313;Epicatechin-3-galloyl ester;Epicatechin-3-gallate;863-03-6;Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, cis-;CCRIS 9285;BDBM50135164;CHEMBL126142;3,4,5-Trihydroxy-benzoic acid (2S,3S)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester;ent-Epicatechin 3-O-gallate;(+)-epicatechin-3-O-gallate;CHEBI:76126;3,6,9,12,15,18,21-Tetracosaheptaynoic Acid Methyl-d3 Ester;(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate;

标识符

InChIKey：

LSHVYAFMTMFKBA-FPOVZHCZSA-N

Inchi：

1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1

SMILES：

O1C2C=C(C=C(C=2C[C@@H]([C@@H]1C1C=CC(=C(C=1)O)O)OC(C1C=C(C(=C(C=1)O)O)O)=O)O)O

苯甲酸，3,4,5-三羟基-（2R，3R）-2-（3,4-二羟基苯基）-3,4-二氢-5,7-二羟基-2H-1-苯并吡喃-3-酯，rel-(863-03-6)物化性质

实验特性

折射率 : 1.825
沸点 : 861.7°C at 760 mmHg
闪点 : 305°C
密度 : 1.8

计算特性

精确分子量 : 442.089997
氢键供体数量 : 7
氢键受体数量 : 10
可旋转化学键数量 : 4
同位素质量 : 442.089997
重原子数量 : 32
复杂度 : 649
同位素原子数量 : 0
确定原子立构中心数量 : 2
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） : 1.5
拓扑分子极性表面积 : 177

苯甲酸，3,4,5-三羟基-（2R，3R）-2-（3,4-二羟基苯基）-3,4-二氢-5,7-二羟基-2H-1-苯并吡喃-3-酯，rel-(863-03-6)相关文献

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