9,10-蒽二酮,1-羟基-2-甲基-3-[(6-O-b-D-吡喃木糖基-b-D-吡喃葡萄糖基)氧]- | 26388-47-6
9,10-蒽二酮,1-羟基-2-甲基-3-[(6-O-b-D-吡喃木糖基-b-D-吡喃葡萄糖基)氧]-
9,10-Anthracenedione,1-hydroxy-2-methyl-3-[(6-O-b-D-xylopyranosyl-b-D-glucopyranosyl)oxy]-
26388-47-6
C26H28O13
548.49272
名称和标识符
InChIKey |
MICKPSHQKPCYJH-UHFFFAOYSA-N |
Inchi |
InChI=1S/C26H28O13/c1-9-14(6-12-16(17(9)28)19(30)11-5-3-2-4-10(11)18(12)29)38-26-24(35)22(33)21(32)15(39-26)8-37-25-23(34)20(31)13(27)7-36-25/h2-6,13,15,20-28,31-35H,7-8H2,1H3 |
SMILES |
OC1COC(OCC2OC(OC3C=C4C(C5=CC=CC=C5C(=O)C4=C(O)C=3C)=O)C(O)C(O)C2O)C(O)C1O |
别名信息
- 英文别名 -
- 9,10-Anthracenedione,1-hydroxy-2-methyl-3-[(6-O-b-D-xylopyranosyl-b-D-glucopyranosyl)oxy]-
- rubiadin-3-O-β-D-primeveroside
- 1-hydroxy-2-methyl-3-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-[[(2S, 3R, 4S, 5R)-3, 4, 5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9, 10-dione
- RUBIADINPRIMVEROSIDE
- beta-D-4-Hydroxy-3-methyl-2-anthraquinonyl 6-O-beta-D-xylopyranosylglucopyranoside
- DTXSID90949277
- Glucopyranoside, 4-hydroxy-3-methyl-2-anthraquinonyl 6-O-beta-D-xylopyranosyl-, beta-D-
- 4-17-00-03463 (Beilstein Handbook Reference)
- 4-Hydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-pentopyranosylhexopyranoside
- 1-Hydroxy-2-methyl-3-((6-O-beta,D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-9,10-anthracenedione
- BRN 0071982
- BDBM50607783
- CHEMBL5220958
- Rubiadinprimeveroside
- 26388-47-6
- 9,10-Anthracenedione, 1-hydroxy-2-methyl-3-((6-O-beta,D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-
- Rubiadin-primveroside
物化性质
实验特性
LogP |
-1.88200 |
PSA |
212.67000 |
折射率 |
1.72 |
沸点 |
894.5°Cat760mmHg |
闪点 |
301.8°C |
密度 |
1.69 |
计算特性
精确分子量 |
548.153 |
氢键供体数量 |
7 |
氢键受体数量 |
13 |
可旋转化学键数量 |
5 |
同位素质量 |
548.153 |
重原子数量 |
39 |
复杂度 |
901 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
9 |
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) |
-0.8 |
拓扑分子极性表面积 |
213Ų |