鞭打绣球苷A | 165338-27-2
鞭打绣球苷A
b-D-Glucopyranoside,2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O-b-D-glucopyranosyl-,4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate] (9CI)
165338-27-2
C31H40O16
668.639711380005
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:鞭打绣球苷A结构式
名称和标识符
InChIKey |
VKUXVDUAEAQCSK-VMPITWQZSA-N |
Inchi |
InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)35)9-10-43-30-27(40)29(47-31-26(39)25(38)24(37)21(13-32)44-31)28(22(14-33)45-30)46-23(36)8-5-15-3-6-17(34)20(12-15)42-2/h3-8,11-12,21-22,24-35,37-40H,9-10,13-14H2,1-2H3/b8-5+ |
SMILES |
COC1C(O)=CC=C(/C=C/C(OC2C(CO)OC(OCCC3=CC=C(OC)C(O)=C3)C(O)C2OC2C(O)C(O)C(O)C(CO)O2)=O)C=1 |
别名信息
- 英文别名 -
- b-D-Glucopyranoside,2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O-b-D-glucopyranosyl-,4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate] (9CI)
- Hemiphroside A
- 2-(3-Hydroxy-4-methoxyphenyl)ethyl 3-O-β-D-glucopyranosyl-4-O-[(2 E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-β-D-glucopyranoside<wbr
- b-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl3-O-b-D-glucopyranosyl-,4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-
- [
""
]
- 165338-27-2
- 165338-27-2
- [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
- [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
- beta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O-beta-D-glucopyranosyl-, 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-
- beta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O-beta-D-glucopyranosyl-, 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-
- -D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O--D-glucopyranosyl-, 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-
- FS-10460
物化性质
实验特性
LogP |
-1.43750 |
PSA |
243.52000 |
沸点 |
905.4±65.0 °C at 760 mmHg |
蒸气压 |
0.0±0.3 mmHg at 25°C |
闪点 |
287.6±27.8 °C |
颜色与性状 |
Powder |
密度 |
1.5±0.1 g/cm3 |
计算特性
精确分子量 |
668.23163518g/mol |
氢键供体数量 |
8 |
氢键受体数量 |
16 |
可旋转化学键数量 |
14 |
同位素质量 |
668.23163518g/mol |
重原子数量 |
47 |
复杂度 |
985 |
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 |
10 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
1 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
-0.4 |
拓扑分子极性表面积 |
244Ų |
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