b-D-吡喃葡萄糖苷,2-(3,4-二羟基苯基)乙基O-D-apio-b-D-呋喃糖基-(1-6)-O-[6-脱氧-a-L-吡喃甘露糖基-(1-3)]-,4-[(2E)-3-(4-羟基-3-甲氧基苯基)-2-丙烯酸] | 142674-76-8
b-D-吡喃葡萄糖苷,2-(3,4-二羟基苯基)乙基O-D-apio-b-D-呋喃糖基-(1-6)-O-[6-脱氧-a-L-吡喃甘露糖基-(1-3)]-,4-[(2E)-3-(4-羟基-3-甲氧基苯基)-2-丙烯酸]
b-D-Glucopyranoside,2-(3,4-dihydroxyphenyl)ethyl O-D-apio-b-D-furanosyl-(1®6)-O-[6-deoxy-a-L-mannopyranosyl-(1®3)]-,4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]
142674-76-8
C35H46O19
770.72834
名称和标识符
InChIKey |
BVFLJHVBTFJPHJ-WDMJVSCCSA-N |
Inchi |
InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-3-6-19(37)21(39)11-18)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-4-7-20(38)22(12-17)47-2/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3/b8-5+/t16-,23+,25-,26+,27+,28+,29+,30+,31?,32+,33-,34?,35?/m0/s1 |
SMILES |
COC1C=C(/C=C/C(O[C@@H]2[C@@H](COC3OCC(O)(CO)C3O)O[C@@H](OCCC3C=CC(O)=C(O)C=3)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=O)C=CC=1O |
别名信息
- 英文别名 -
- alyssonoside
- b-D-Glucopyranoside,2-(3,4-dihydroxyphenyl)ethyl O-D-apio-b-D-furanosyl-(1®
- 3)]-,4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]
- beta-(3,4-Dihydroxyphenyl)ethyl-O-(alpha-L-rhamnopyranosyl-(1-3))-O-(beta-D-apiopyranosyl-(1-6))-4-feruloyl-beta-D-glucopyranoside
- beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-D-apio-beta-D-furanosyl-(1-6)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-3))-, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate), (E)-
- NSC 729644
- 142674-76-8
- [2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
- Alyssonoside
- NSC729644
- NSC-729644
物化性质
实验特性
LogP |
-2.24800 |
PSA |
293.21000 |
折射率 |
1.673 |
沸点 |
1016.5°Cat760mmHg |
闪点 |
314°C |
密度 |
1.59 |
计算特性
精确分子量 |
770.263 |
氢键供体数量 |
10 |
氢键受体数量 |
19 |
可旋转化学键数量 |
15 |
同位素质量 |
770.263 |
重原子数量 |
54 |
复杂度 |
1210 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
0 |
不确定原子立构中心数量 |
13 |
确定化学键立构中心数量 |
1 |
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) |
-1.4 |
拓扑分子极性表面积 |
293A^2 |
b-D-吡喃葡萄糖苷,2-(3,4-二羟基苯基)乙基O-D-apio-b-D-呋喃糖基-(1-6)-O-[6-脱氧-a-L-吡喃甘露糖基-(1-3)]-,4-[(2E)-3-(4-羟基-3-甲氧基苯基)-2-丙烯酸]推荐生产厂家