29859-91-4 (3-[(2S,3R,4S,5R,6R)-4,5-二羟基-6-(羟甲基)-3-[(2S,3R,4R,5R,6S)-3,4,5-三羟基-6-甲氧基-2-基]氧代-2-基]氧代-5,7-二羟基-2-(4-羟基苯基)色烯-4-酮,3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

CAS号:
29859-91-4
中文名称:
3-[(2S,3R,4S,5R,6R)-4,5-二羟基-6-(羟甲基)-3-[(2S,3R,4R,5R,6S)-3,4,5-三羟基-6-甲氧基-2-基]氧代-2-基]氧代-5,7-二羟基-2-(4-羟基苯基)色烯-4-酮
英文名称:
3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
分子式:
C27H30O15
分子量:
594.518109798431

3-[(2S,3R,4S,5R,6R)-4,5-二羟基-6-(羟甲基)-3-[(2S,3R,4R,5R,6S)-3,4,5-三羟基-6-甲氧基-2-基]氧代-2-基]氧代-5,7-二羟基-2-(4-羟基苯基)色烯-4-酮(29859-91-4)名称与标识符

名称

英文别名:
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;Kaempferol 3-O-alpha-rhamnopyranosyl-(1-2)-beta-galactopyranoside;k-Rha-gal;3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;Kaempferol-3-O-galactorhamnoside;Kaempferol-Rha-Gal;2''-O-alpha-L-Rhamnopyranosyltrifolin;4H-1-Benzopyran-4-one, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl;4H-1-Benzopyran-4-one, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-;4H-1-Benzopyran-4-one, 3-((O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-;DTXSID80910916;108906-96-3;29859-91-4;5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-(6-deoxyhexopyranosyl)hexopyranoside;3-(((2S,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one;

标识符

InChIKey:
OHOBPOYHROOXEI-SRIOWEGGSA-N
Inchi:
1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m0/s1
SMILES:
O([C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)[C@H]1[C@H](OC2C(C3C(=CC(=CC=3OC=2C2C=CC(=CC=2)O)O)O)=O)O[C@H](CO)[C@@H]([C@@H]1O)O

3-[(2S,3R,4S,5R,6R)-4,5-二羟基-6-(羟甲基)-3-[(2S,3R,4R,5R,6S)-3,4,5-三羟基-6-甲氧基-2-基]氧代-2-基]氧代-5,7-二羟基-2-(4-羟基苯基)色烯-4-酮(29859-91-4)物化性质

计算特性

  • 精确分子量 : 594.15847025g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 6
  • 同位素质量 : 594.15847025g/mol
  • 重原子数量 : 42
  • 复杂度 : 985
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 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 : 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 : 245