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
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)-
2392-95-2
C27H34O15
598.549870014191
名称和标识符
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 |
别名信息
- 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
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 |
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