9,10-蒽二酮,1-[[2-O-(6-脱氧-a-L-吡喃甘露糖基)-b-D-吡喃葡萄糖基]氧基]-6,8-二羟基-3-甲基- | 137162-02-8
9,10-蒽二酮,1-[[2-O-(6-脱氧-a-L-吡喃甘露糖基)-b-D-吡喃葡萄糖基]氧基]-6,8-二羟基-3-甲基-
9,10-Anthracenedione,1-[[2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-6,8-dihydroxy-3-methyl-
137162-02-8
C27H30O14
578.5187
名称和标识符
InChIKey |
PWVDAXDKFKBTFL-QWVHOXPHSA-N |
Inchi |
InChI=1S/C27H30O14/c1-8-3-11-17(21(34)16-12(19(11)32)5-10(29)6-13(16)30)14(4-8)39-27-25(23(36)20(33)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,20,22-31,33,35-37H,7H2,1-2H3/t9-,15+,18-,20+,22+,23-,24+,25+,26-,27+/m0/s1 |
SMILES |
OC[C@H]1O[C@@H](OC2=CC(C)=CC3C(C4=CC(O)=CC(O)=C4C(=O)C2=3)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
别名信息
- 英文别名 -
- 9,10-Anthracenedione,1-[[2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-6,8-dihydroxy-3-methyl-
- 1,6,8-trihydroxy-3-methylanthraquinone 1-O-rhamnosyl(1-2)glucoside
- 1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,8-dihydroxy-3-methylanthracene-9,10-dione
- 1,6,8-Tmarg
- 6,8-dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
- 9,10-Anthracenedione, 1-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-6,8-dihydroxy-3-methyl-
- DTXSID60160093
- 137162-02-8
- 1,6,8-Trihydroxy-3-methylanthraquinone 1-O-rhamnosyl(1-2)glucoside
物化性质
实验特性
计算特性
精确分子量 |
578.1635 |
氢键供体数量 |
8 |
氢键受体数量 |
14 |
可旋转化学键数量 |
5 |
同位素质量 |
578.16355563g/mol |
重原子数量 |
41 |
复杂度 |
964 |
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) |
-0.2 |
拓扑分子极性表面积 |
233Ų |