7139-64-2 (beta-D-吡喃葡萄糖 1-[3-(4-羟基苯基)-2-丙烯酸酯],p-Coumaroyl-b-D-glucose)

CAS号:
7139-64-2
中文名称:
beta-D-吡喃葡萄糖 1-[3-(4-羟基苯基)-2-丙烯酸酯]
英文名称:
p-Coumaroyl-b-D-glucose
分子式:
C15H18O8
分子量:
326.298625469208
植物源:

beta-D-吡喃葡萄糖 1-[3-(4-羟基苯基)-2-丙烯酸酯](7139-64-2)名称与标识符

名称

中文别名:
beta-D-吡喃葡萄糖 1-[3-(4-羟基苯基)-2-丙烯酸酯];
英文别名:
1-[3-(4-hydroxyphenyl)-2-propenoate]-beta-D-glucopyranoside;1-Cumaroyl-beta-D-glucose;1-O-(E)-p-coumaroyl-beta-D-glucopyranose;1'-O-(E-4-coumaroyl)-beta-glucopyranose;1-O-p-Coumaroylglucose;1-O-p-Cumaroyl-beta-D-glucose;1-p-Cumaroyl-beta-D-glucose;1-p-Cumaroylglucose;beta-D-glucopyranosyl 1-[3-(4-hydroxyphenyl)-2-propenoate];trans-p-coumaroyl-beta-D-glucopyranoside;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;1-O-p-Coumaroyl-beta-D-glucose;p-Coumaroylglucose;p-Coumarylglucose;beta-D-Glucopyranose 1-(p-hydroxycinnamate);beta-D-Glucose 1-(p-hydroxycinnamate);1-O-(4-coumaroyl)-beta-glucose;FS-8557;1-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose;1-O-(trans-4-coumaroyl)-beta-D-glucose;Q27139663;1-O-(4-Coumaroyl)-beta-D-glucose;NCGC00180595-01;CHEBI:71498;1-O-(4-hydroxycinnamoyl)-beta-D-glucose;beta-D-Glucopyranose, 1-(3-(4-hydroxyphenyl)-2-propenoate);1-O-(4-coumaroyl)-beta-D-glucoside;13080-39-2;p-coumaroyl glucose;CHEMBL464612;SCHEMBL20959521;7139-64-2;trans-p-Coumaroyl beta-D-glucopyranoside;p-coumaroyl-beta-D-glucose;ACon1_001353;(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (E)-3-(4-hydroxyphenyl)acrylate;Coumaroyl Hexoside (isomer of 691, 692);SCHEMBL9942496;DTXSID901341858;p-Coumaroyl-b-D-glucose;[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;CHEBI:168167;HY-W411439;CS-0523837;1-O-p-Coumaroyl-;A-D-glucose;MC71950;1-O-(4-Hydroxycinnamoyl)-b-D-glucose;1-O-(4-Coumaroyl)-b-D-glucose;

标识符

InChIKey:
DSNCQKUYZOSARM-QVLXMGEUSA-N
Inchi:
1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1
SMILES:
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)OC(/C=C/C1C=CC(=CC=1)O)=O

beta-D-吡喃葡萄糖 1-[3-(4-羟基苯基)-2-丙烯酸酯](7139-64-2)物化性质

实验特性

  • 熔点 : 212 ºC
  • 溶解度 : 略溶 (16 g/L) (25 ºC),
  • 密度 : 1.54±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 326.10016753g/mol
  • 氢键供体数量 : 5
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 5
  • 同位素质量 : 326.10016753g/mol
  • 重原子数量 : 23
  • 复杂度 : 418
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 5
  • 确定化学键立构中心数量 : 1
  • 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) : 0.1
  • 拓扑分子极性表面积 : 137Ų

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