36687-76-0 (异鼠李素-3-葡萄糖醛酸苷,3'-O-Methyl Quercetin 3-O-β-D-Glucuronide)

CAS号:
36687-76-0
中文名称:
异鼠李素-3-葡萄糖醛酸苷
英文名称:
3'-O-Methyl Quercetin 3-O-β-D-Glucuronide
分子式:
C22H20O13
分子量:
492.386407852173
植物源:

异鼠李素-3-葡萄糖醛酸苷(36687-76-0)名称与标识符

名称

中文别名:
异鼠李素-3-葡萄糖醛酸苷;异鼠李亭 3-O-beta-葡糖苷酸;
英文别名:
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid;Isorhamnetin 3-glucuronide;(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;3'-O-Methyl Quercetin 3-O-β-D-Glucuronide;5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-3-yl beta-D-glucopyranosiduronic acid;Isorhamnetin-3-glucuronide;5MZB5M8D8L;Isorhamnetin 3-glucuronoside;Isorhamnetin 3-O-beta-D-glucuronide;Isorhamnetin 3-O-beta-D-glucuronopyranoside;Isorhamnetin 3-O-glucuronide;Isorhamnetin-3-O-glucuronide;Q27262578;5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-3-yl hexopyranosiduronic;4H-1-Benzopyran-4-one, 3-(β-D-glucopyranuronosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-;5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl β-D-glucopyranosiduronic acid;5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl-β-D-glucopyranosiduronsäure;Acide β-D-glucopyranosiduronique de 5,7-dihydroxy-2-(4-hydroxy-3-méthoxyphényl)-4-oxo-4H-chromén-3-yle;Isorhamnetin β-D-glucuronide;3’-O-Methyl Quercetin 3-O-β-D-Glucuronide;

标识符

InChIKey:
VVZWHOMBDMMRSC-NTKSAMNMSA-N
Inchi:
1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/s1
SMILES:
O1[C@H](C(=O)O)[C@H]([C@@H]([C@H]([C@@H]1OC1C(C2C(=CC(=CC=2OC=1C1C=CC(=C(C=1)OC)O)O)O)=O)O)O)O

异鼠李素-3-葡萄糖醛酸苷(36687-76-0)物化性质

实验特性

  • 溶解度 : Very 微溶 (0.36 g/L) (25 ºC),
  • 颜色与性状 : Powder
  • 密度 : 1.83±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 氢键供体数量 : 7
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 5
  • 重原子数量 : 35
  • 复杂度 : 845
  • 拓扑分子极性表面积 : 213

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