5746-55-4 (反式-5-O-(4-香豆酰基)-D-奎尼酸,trans-5-O-(4-Coumaroyl)-D-quinic acid)

CAS号:
5746-55-4
中文名称:
反式-5-O-(4-香豆酰基)-D-奎尼酸
英文名称:
trans-5-O-(4-Coumaroyl)-D-quinic acid
分子式:
C16H18O8
分子量:
338.309325695038
简介:
5-O-(E)-p-Coumaroylquinic acid,一种奎宁酸衍生物,是有效的抗乙型肝炎病毒 (hepatitis B virus) 的植物化学剂。
植物源:

反式-5-O-(4-香豆酰基)-D-奎尼酸(5746-55-4)名称与标识符

名称

中文别名:
3-O-对香豆酰基奎宁酸;
英文别名:
Cyclohexanecarboxylicacid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-,(1S,3R,4R,5R)-;(1R,3S,4R,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-cyclohexane-1-carboxylic acid;trans-5-O-(4-coumaroyl)-D-quinic acid;p-Coumaroyl quinic acid;o-Coumaroylquinic acid;4C4BU5688G;p-Coumaroylquinic acid;(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid;(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylic acid;2-Coumaroylquinic acid;3-O-p-Coumaroyl quinic acid;5-O-p-trans-Coumaroylquinic acid;5-O-(E)-p-Coumaroylquinic acid;Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3alpha,4alpha,5beta(E)))-;CYCLOHEXANECARBOXYLIC ACID, 1,3,4-TRIHYDROXY-5-(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (1S,3R,4R,5R)-;CINNAMIC ACID, P-HYDROXY-, 5-ESTER WITH 1,3,4,5-TETRAHYDROXYCYCLOHEXANECARBOXYLIC ACID, (E)-;CS-0895414;CYCLOHEXANECARBOXYLIC ACID, 1,3,4-TRIHYDROXY-5-(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (1S,3R,4R,5R)-;UNII-4C4BU5688G;SCHEMBL10307372;CHEBI:15937;3-p-coumaroylquinic acid;HY-N10543A;5-P-COUMAROYLQUINIC ACID, (E)-;5746-55-4;Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3alpha,4alpha,5beta))-;CHEMBL284243;5-p-coumaroylquinic acid;CHEBI:75500;(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-(((E)-3-(4-hydroxyphenyl)acryloyl)oxy)cyclohexanecarboxylic acid;(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid;1899-30-5;CYCLOHEXANECARBOXYLIC ACID, 1,3,4-TRIHYDROXY-5-((3-(4-HYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (1S-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.BETA.(E)))-;HY-N10543;Coumaroylquinic acid;5-P-COQA;TRANS-P-COUMARIC ACID 5-O-D-QUINATE;5-P-TRANS-COUMAROYLQUINIC ACID;Q27098307;21600YP321;CS-0610713;trans-5-O-(4-Coumaroyl)-D-quinate;5alpha-[3-(4-Hydroxyphenyl)acryloyloxy]-1,3beta,4alpha-trihydroxycyclohexane-1beta-carboxylic acid;32451-86-8;SCHEMBL12998460;3-O-p-Coumaroylquinic acid;DA-59466;DA-70005;TS-10189;

标识符

InChIKey:
BMRSEYFENKXDIS-OTCYKTEZSA-N
Inchi:
1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1
SMILES:
O(C(/C=C/C1C=CC(=CC=1)O)=O)[C@H]1[C@@H]([C@@H](C[C@@](C(=O)O)(C1)O)O)O

反式-5-O-(4-香豆酰基)-D-奎尼酸(5746-55-4)物化性质

实验特性

  • 沸点 : 613.2°Cat760mmHg
  • 闪点 : 227°C
  • 密度 : 1.55

计算特性

  • 精确分子量 : 338.100168
  • 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 : 338.100168
  • 重原子数量 : 24
  • 复杂度 : 496
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 0
  • 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 : 145

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