71939-16-7 (山柰酚-3,4'-二-O葡萄糖苷,Kaempferol 3,4'-di-O-Glc)

CAS号:
71939-16-7
中文名称:
山柰酚-3,4'-二-O葡萄糖苷
英文名称:
Kaempferol 3,4'-di-O-Glc
分子式:
C27H30O16
分子量:
610.52

山柰酚-3,4'-二-O葡萄糖苷(71939-16-7)名称与标识符

名称

英文别名:
3-O-beta-D-Galactopyranoside,4'-O-beta-D-glucopyranoside-3,4',5,7-Tetrahydroxyflavone;4'-O-beta-D-Glucopyranoside-3-O-beta-D-Glucopyranosyloxy-4’,5,7-trihydroxyflavone;5,7-Dihydroxy-3-(((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(4-(((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-4H-chromen-4-one;71939-16-7;CHEMBL2206208;Kaempferol 3,4'-di-O-glucoside;CS-0159583;AKOS040757034;FS-8432;HY-N9381;Kaempferol 3,4'-diglucoside;DTXSID901310883;CHEBI:192027;3-(beta-D-Glucopyranosyloxy)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one;Allivicin;5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;Kaempferol-3,4'-diglucoside;5,7-dihydroxy-3-((2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(4-((2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one;Kaempferol 3,4a(2)-diglucoside;5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one;5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;

标识符

InChIKey:
CRHCCDOCWGWLSH-DEFKTLOSSA-N
Inchi:
1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-3-1-9(2-4-11)24-25(19(34)16-12(31)5-10(30)6-13(16)40-24)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
SMILES:
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)OC1C(C2C(=CC(=CC=2OC=1C1C=CC(=CC=1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)=O

山柰酚-3,4'-二-O葡萄糖苷(71939-16-7)物化性质

计算特性

  • 精确分子量 : 610.15338487 g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 16
  • 可旋转化学键数量 : 7
  • 同位素质量 : 610.15338487 g/mol
  • 重原子数量 : 43
  • 复杂度 : 1000
  • 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) : -1.1
  • 拓扑分子极性表面积 : 266
  • 分子量 : 610.5

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