55136-76-0 (山柰酚-3-O-槐二糖-7-O-葡萄糖苷,Kaempferol 3-sophoroside-7-glucoside)

山柰酚-3-O-槐二糖-7-O-葡萄糖苷(55136-76-0)名称与标识符

名称

中文别名:
山柰酚-3-O-槐二糖-7-O-葡萄糖苷;山柰酚 3-槐糖甙 7-葡糖苷;山柰酚-3-O-槐二糖-7-O-葡萄糖苷(分析标准品);
英文别名:
3-O-(beta-D-glucopyranosyl-(1?2)-beta-D-glucopyranosyl)-7-O-beta-D-glucopyranosylkaempferol;7-O-Glucosyl-3-O-((2-1)glucosyl)glucosylkaempferol;K-3-Soph-7-Glc;kaempferol 3-O-beta-sophoroside-7-O-beta-glucoside;kaempferol 3-O-sophoroside-7-O-beta-D-glucopyranoside;kaempferol 3-O-sophoroside-7-O-beta-glucopyranoside;kaempferol 3-O-sophoroside-7-O-glucoside;kaempferol 3-sophoroside-7-glucoside;kaempferol-3-O-sophoroside-7-O-D-glucoside;kaempferol-3-O-sophoroside-7-O-glucoside;kaempferol-3-sophoroside-7-glucoside;Kaempferol 3-O-beta-D-[beta-D-glucopyranosyl-(1→2)-glucopyranoside]-7-O-beta-D-glucopyranoside;Kaempferol 3-O-beta-D-sophoroside 7-O-beta-D-glucopyranoside;Kaempferol 3-O-beta-sophoroside 7-O-beta-glucoside;Kaempferol 3-sophoroside 7-glucoside;FS-7169;GLXC-19144;XK161853;CS-0032433;55136-76-0;HY-N5117;E80722;DTXSID401341603;Kaempferol 3-O-sophoroside 7-O-glucoside;AKOS040760498;3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;DA-64696;3-((2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one;Kaempferol 3-sophoroside-7-glucosideKaempferol-3-sophoroside-7-glucoside;3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one;3-{[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}-5-HYDROXY-2-(4-HYDROXYPHENYL)-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CHROMEN-4-ONE;3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;1ST170621;

标识符

InChIKey:
MBFNAZBJKVFNKZ-JGPRCQAHSA-N
Inchi:
1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,30-,31-,32+,33+/m1/s1
SMILES:
O([C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])[C@@]1([H])[C@]([H])(OC2C(C3=C(C([H])=C(C([H])=C3OC=2C2C([H])=C([H])C(=C([H])C=2[H])O[H])O[C@@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O2)O[H])O[H])O[H])O[H])=O)O[C@]([H])(C([H])([H])O[H])[C@]([H])([C@]1([H])O[H])O[H]

山柰酚-3-O-槐二糖-7-O-葡萄糖苷(55136-76-0)物化性质

实验特性

  • 溶解度 : 几乎不溶 (0.024 g/L) (25 ºC),
  • 颜色与性状 : Yellow powder
  • 密度 : 1.84±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 772.20620828g/mol
  • 氢键供体数量 : 13
  • 氢键受体数量 : 21
  • 可旋转化学键数量 : 10
  • 同位素质量 : 772.20620828g/mol
  • 重原子数量 : 54
  • 复杂度 : 1300
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 15
  • 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) : -2.7
  • 拓扑分子极性表面积 : 345

山柰酚-3-O-槐二糖-7-O-葡萄糖苷(55136-76-0)参考资料

Reaxys RN:
PubChem CID: