异氯原酸 | 534-61-2
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
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 |
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