87099-73-8 ((4-caffeoylquinic acid)

CAS号:
87099-73-8
英文名称:
4-caffeoylquinic acid
分子式:
C16H18O9
分子量:
354.308725833893

4-caffeoylquinic acid(87099-73-8)名称与标识符

名称

英文别名:
4-caffeoylquinic acid;Kryptochlorogensaeure;4-o-Caffeoyl quinic acid;4-O-Caffeoylquinic acid, >=98.0%;CS-3767;(1alpha,3alpha,4alpha,5beta)-4-(3-(3,4-(Dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid;49B68A4C-6EC9-4441-B7D7-E3B740A8CDEC;Quinic acid 4-O-caffeate;Quinic acid, 4-caffeoyl-, E-;NCGC00180861-01;PD118874;(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid;Cyclohexanecarboxylic acid, 4-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-;4-O-trans-caffeoylquinic acid;87099-73-8;CYCLOHEXANECARBOXYLIC ACID, 4-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,3,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-;ACon1_000120;CHEBI:75491;rel-(1S,3R,4S,5R)-4-(((E)-3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid;1ST40095;CHEMBL4203706;CYCLOHEXANECARBOXYLIC ACID, 4-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,3,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-;4-Caffeoylquinic acid/ Cryptochlorogenic acid;(3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid;(1alpha,3R,4alpha,5R)-4-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxycyclohexanecarboxylic acid;BDBM50455380;FC40707;DA-72410;Cryptochlorogenic acid, analytical standard;Cryptochlorogenic acid (Standard);4-Caffeoylquinic acid;4-O-Caffeoylquinic acid;F23DJ84IZ9;Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-;4-O-(E)-caffeoylquinic acid;HY-N0787;4-Cqa;CHEMBL3092676;82638-23-1;SCHEMBL20883249;Cinnamic acid, 3,4-dihydroxy-, 4-carboxy-2,4,6-trihydroxycyclohexyl ester;Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-1R-propenyl)oxy)-1,3,5-trihydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-;4-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid;4-(3,4-Dihydroxycinnamoyl)quinic acid;HY-N0787R;Cryptochlorogenic acid;SCHEMBL18180782;AKOS026674252;(3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxy-cyclohexanecarboxylic acid;MFCD10566638;BS-17821;Cryptochlorogenic-acid;4-O-Caffeoylquinic acid;Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-;Q27145347;905-99-7;UNII-F23DJ84IZ9;Quinic acid, 4-caffeoyl-;B0B55D52-5101-4E6D-AA67-72D1CECBAA5A;CCG-268076;s9319;AKOS037514601;

标识符

InChIKey:
GYFFKZTYYAFCTR-AVXJPILUSA-N
Inchi:
1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14?,16?/m1/s1
SMILES:
O(C(/C=C/C1C=CC(=C(C=1)O)O)=O)C1[C@@H](CC(C(=O)O)(C[C@H]1O)O)O

4-caffeoylquinic acid(87099-73-8)物化性质

计算特性

  • 精确分子量 : 354.09508215Da
  • 氢键供体数量 : 6
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 5
  • 同位素质量 : 354.09508215Da
  • 重原子数量 : 25
  • 复杂度 : 520
  • 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 : 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) : -0.4
  • 拓扑分子极性表面积 : 165Ų

4-caffeoylquinic acid(87099-73-8)合成路线

合成路线:1 步
反应条件:
参考文献:
Investigating the Chemical Changes of Chlorogenic Acids during Coffee Brewing: Conjugate Addition of Water to the Olefinic Moiety of Chlorogenic Acids and Their Quinides
Matei, Marius Febi; Jaiswal, Rakesh; Kuhnert, Nikolai, Journal of Agricultural and Food Chemistry, 2012, 60(49), 12105-12115

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