199433-60-8 (5-环己烯-1,2,4-三羧酸,6-[(1E)-3-[(1R)-1-羧基-2-(3,4-二羟基苯基)乙氧基]-3-氧代-1-丙烯-1-基]-3-(3,4-二羟基苯基)-,(1R,2R,3S,4R)-,5-Cyclohexene-1,2,4-tricarboxylic acid, 6-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-3-(3,4-dihydroxyphenyl)-, (1R,2R,3S,4R)-)

CAS号:
199433-60-8
中文名称:
5-环己烯-1,2,4-三羧酸,6-[(1E)-3-[(1R)-1-羧基-2-(3,4-二羟基苯基)乙氧基]-3-氧代-1-丙烯-1-基]-3-(3,4-二羟基苯基)-,(1R,2R,3S,4R)-
英文名称:
5-Cyclohexene-1,2,4-tricarboxylic acid, 6-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-3-(3,4-dihydroxyphenyl)-, (1R,2R,3S,4R)-
分子式:
C27H24O14
分子量:
572.471069335938
植物源:

5-环己烯-1,2,4-三羧酸,6-[(1E)-3-[(1R)-1-羧基-2-(3,4-二羟基苯基)乙氧基]-3-氧代-1-丙烯-1-基]-3-(3,4-二羟基苯基)-,(1R,2R,3S,4R)-(199433-60-8)名称与标识符

名称

英文别名:
5-Cyclohexene-1,2,4-tricarboxylic acid, 6-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-3-(3,4-dihydroxyphenyl)-, (1R,2R,3S,4R)-;(+)-Yunnaneic acid E;

标识符

InChIKey:
JSOPGXFFNOKRAX-BWAFDSPASA-N
Inchi:
1S/C27H24O14/c28-15-4-1-11(7-17(15)30)8-19(25(35)36)41-20(32)6-3-12-9-14(24(33)34)21(13-2-5-16(29)18(31)10-13)23(27(39)40)22(12)26(37)38/h1-7,9-10,14,19,21-23,28-31H,8H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/b6-3+/t14-,19-,21+,22+,23-/m1/s1
SMILES:
[C@H]1(C(O)=O)C(/C=C/C(O[C@@H](C(O)=O)CC2=CC=C(O)C(O)=C2)=O)=C[C@@H](C(O)=O)[C@H](C2=CC=C(O)C(O)=C2)[C@H]1C(O)=O

5-环己烯-1,2,4-三羧酸,6-[(1E)-3-[(1R)-1-羧基-2-(3,4-二羟基苯基)乙氧基]-3-氧代-1-丙烯-1-基]-3-(3,4-二羟基苯基)-,(1R,2R,3S,4R)-(199433-60-8)物化性质

计算特性

  • 氢键供体数量 : 8
  • 氢键受体数量 : 14
  • 重原子数量 : 41
  • 疏水参数计算参考值(XlogP) : -0.662