1899-30-5 (对香豆酰奎尼酸,(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid)

CAS号:
1899-30-5
中文名称:
对香豆酰奎尼酸
英文名称:
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid
分子式:
C16H18O8
分子量:
338.309325695038
植物源:

对香豆酰奎尼酸(1899-30-5)名称与标识符

名称

中文别名:
2,9-二氮杂螺[5.5]十一烷-2-甲酸叔丁酯;对香豆酰奎尼酸;
英文别名:
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid;3-p-Coumaroylquinic acid;3-O-p-Coumaroyl quinic acid;1β,3β,4β-Trihydroxy-5α-[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]cyclohexanecarboxylic acid;(1S)-1β,3β,4β-Trihydroxy-5α-[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-1α-cyclohexanecarboxylic acid;(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid;(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylic acid;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)))-;Q27098307;5-P-COUMAROYLQUINIC ACID, (E)-;1899-30-5;5-P-COQA;p-Coumaroylquinic acid;HY-N10543A;2-Coumaroylquinic acid;21600YP321;p-Coumaroyl quinic acid;(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-(((E)-3-(4-hydroxyphenyl)acryloyl)oxy)cyclohexanecarboxylic acid;Coumaroylquinic acid;5-O-(E)-p-Coumaroylquinic acid;trans-5-O-(4-Coumaroyl)-D-quinate;TRANS-P-COUMARIC ACID 5-O-D-QUINATE;(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid;CS-0610713;5-P-TRANS-COUMAROYLQUINIC ACID;5-p-coumaroylquinic acid;Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3alpha,4alpha,5beta(E)))-;CINNAMIC ACID, P-HYDROXY-, 5-ESTER WITH 1,3,4,5-TETRAHYDROXYCYCLOHEXANECARBOXYLIC ACID, (E)-;HY-N10543;5746-55-4;CS-0895414;o-Coumaroylquinic acid;4C4BU5688G;SCHEMBL10307372;CYCLOHEXANECARBOXYLIC ACID, 1,3,4-TRIHYDROXY-5-(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (1S,3R,4R,5R)-;CHEBI:15937;trans-5-O-(4-coumaroyl)-D-quinic acid;CYCLOHEXANECARBOXYLIC ACID, 1,3,4-TRIHYDROXY-5-(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (1S,3R,4R,5R)-;CHEBI:75500;UNII-4C4BU5688G;CHEMBL284243;Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3alpha,4alpha,5beta))-;3-O-Coumaroylquinic acid;TS-10189;3-O-p-Coumaroylquinic acid;DA-70005;DA-59466;(1R,3S,4R,5S)-1,3,4-TRIHYDROXY-5-[(E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]OXY-CYCLOHEXANE-1-CARBOXYLIC ACID;

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

对香豆酰奎尼酸(1899-30-5)物化性质

实验特性

  • 折射率 : 1.661
  • 沸点 : 613.2°C at 760 mmHg
  • 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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