2392-95-2 (4H-1-苯并吡喃-4-酮,7-[(6-脱氧-a-L-吡喃甘露糖基)氧基]-3-(b-D-吡喃葡萄糖基氧基)-5-羟基-2-(4-羟基苯基)-,4H-1-Benzopyran-4-one,7-[(6-deoxy-a-L-mannopyranosyl)oxy]-3-(b-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-)

CAS号:
2392-95-2
中文名称:
4H-1-苯并吡喃-4-酮,7-[(6-脱氧-a-L-吡喃甘露糖基)氧基]-3-(b-D-吡喃葡萄糖基氧基)-5-羟基-2-(4-羟基苯基)-
英文名称:
4H-1-Benzopyran-4-one,7-[(6-deoxy-a-L-mannopyranosyl)oxy]-3-(b-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-
分子式:
C27H34O15
分子量:
598.549870014191

4H-1-苯并吡喃-4-酮,7-[(6-脱氧-a-L-吡喃甘露糖基)氧基]-3-(b-D-吡喃葡萄糖基氧基)-5-羟基-2-(4-羟基苯基)-(2392-95-2)名称与标识符

名称

英文别名:
4H-1-Benzopyran-4-one,7-[(6-deoxy-a-L-mannopyranosyl)oxy]-3-(b-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-;Kaempferol 3-O-Glc 7-O-Rha;(2S,3R,4S,5R,6R)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S, 6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-chroman-3-yl]oxy-6-(hydrox ymethyl)oxane-3,4,5-triol;Kaempferol-3-glucoside-7-rhamnoside;4H-1-Benzopyran-4-one, 7-[(6-deoxy-α-L-mannopyranosyl)oxy]-3-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-;AKOS030553662;CHEBI:68882;A-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-;kaempferol-3-O-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside;kaempferol 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside;NS00097623;Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside;SCHEMBL9993267;BDBM50359314;kaempferol 3-O-glucoside 7-O-rhamnoside;4H-1-Benzopyran-4-one, 7-[(6-deoxy--L-mannopyranosyl)oxy]-3-(-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-;CHEMBL1929193;4H-1-Benzopyran-4-one, 7-[(6-deoxy-;Q27137238;7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside;DTXSID90946741;Kaempferol 3-glucoside 7-rhamnoside;A-L-mannopyranosyl)oxy]-3-(;Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside;5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;

标识符

InChIKey:
JZMDHNZJOZUDLG-LCVZKCCFSA-N
Inchi:
1S/C27H34O15/c1-10-18(31)20(33)22(35)25(38-10)39-13-6-15(30)14-8-27(37,42-26-23(36)21(34)19(32)17(9-28)41-26)24(40-16(14)7-13)11-2-4-12(29)5-3-11/h2-7,10,17-26,28-37H,8-9H2,1H3/t10-,17+,18+,19-,20+,21-,22+,23+,24-,25?,26-,27?/m0/s1
SMILES:
O1[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC1(O)CC2=C(O[C@H]1C1=CC=C(O)C=C1)C=C(OC1[C@H](O)[C@H](O)[C@H](O)[C@H](C)O1)C=C2O

4H-1-苯并吡喃-4-酮,7-[(6-脱氧-a-L-吡喃甘露糖基)氧基]-3-(b-D-吡喃葡萄糖基氧基)-5-羟基-2-(4-羟基苯基)-(2392-95-2)物化性质

实验特性

  • 沸点 : 957.5±65.0 °C(Predicted)
  • 熔点 : 245-247 °C
  • 酸度系数(pKa) : 5.81±0.40(Predicted)
  • 密度 : 1.76±0.1 g/cm3(Predicted)

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) : -0.6
  • 拓扑分子极性表面积 : 245Ų

4H-1-苯并吡喃-4-酮,7-[(6-脱氧-a-L-吡喃甘露糖基)氧基]-3-(b-D-吡喃葡萄糖基氧基)-5-羟基-2-(4-羟基苯基)-(2392-95-2)相关文献