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异氯原酸 | 534-61-2

异氯原酸结构式图片|534-61-2结构式图片
异氯原酸
Cyclohexanecarboxylicacid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-,(1S,3R,4S,5R)-
534-61-2
C16H18O9
354.30872
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:异氯原酸结构式
73081
名称和标识符
InChIKey CWVRJTMFETXNAD-HLSYRSCKSA-N
Inchi InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14+,16+/m1/s1
SMILES C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
别名信息
- 中文别名 -
  • [1S-(1alpha,3beta,4beta,5alpha)]-3-[[3-(3,4-二羟基苯基)-1-氧代烯丙基]氧基]-1,4,5-三羟基环己烷羧酸
  • 异绿原酸
  • 异氯原酸
- 英文别名 -
  • Cyclohexanecarboxylicacid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-,(1S,3R,4S,5R)-
  • Isochlorogenic acid
  • [1S-(1alpha,3beta,4beta,5alpha)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
  • 3-caffeoylquinic acid
  • 3-mono-O-caffeoylquinic acid
  • 3-O-caffeoylquinic acid
  • 5-caffeoylquinic acid
  • 5-O-caffeoylquinic acid
  • caffeoylquinic acid
  • Isochlorogenic
  • ISOCHLOROGENIC ACID A(RG)
  • neochlorogenic acid
  • (1S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
  • (1S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
  • 534-61-2
  • Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4S,5R)-
  • DTXSID101315427
  • UNII-178AQM8R56
  • EINECS 208-603-2
  • ISOCHLOROGENIC ACID, TRANS-
  • NSC-407297
  • Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4S,5R)-
  • (1S,3R,4S,5R)-3-(((2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
  • 178AQM8R56
  • Q27251884
  • CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4,5-TRIHYDROXY-, (1S,3R,4S,5R)-
  • NS00120872
  • (1S-(1alpha,3beta,4beta,5alpha))-3-((3-(3,4-Dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
  • CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S,3R,4S,5R)-
  • (1S-(1.ALPHA.,3.BETA.,4.BETA.,5.ALPHA.))-3-((3-(3,4-DIHYDROXYPHENYL)-1-OXOALLYL)OXY)-1,4,5-TRIHYDROXYCYCLOHEXANECARBOXYLIC ACID
  • NSC 407297
  • CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S-(1.ALPHA.,3.BETA.,4.BETA.,5.ALPHA.))-
  • 5-O-caffeoyl quinic acid
  • CWVRJTMFETXNAD-DUXPYHPUSA-N
  • Caffeoyl quinic acid (isomer of 832, 833, 834)
  • SCHEMBL1228850
  • 3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
  • 202650-88-2
  • VS-08670
  • CHEBI:143036
  • (-)-5-Caffeoyl quinic acid
  • BDBM153327
  • 5Z-Caffeoylquinic acid
  • AKOS022146313
  • 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
  • NSC407297
  • (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
  • 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid
  • BPH-1068
  • 5-Caffeoylquinic acid/Neochlorogenic acid
物化性质
实验特性
LogP -0.64590
PSA 164.75000
折射率 1.69
沸点 665°Cat760mmHg
闪点 245.5°C
密度 1.65
计算特性
精确分子量 354.09500
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 354.095
重原子数量 25
复杂度 534
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 0
不确定化学键立构中心数量 1
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 165A^2
专业数据库参考
PubChemId 73081
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