3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-0.5747 -0.7038 -1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 0.1705 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4993 2.6026 0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2052 -0.0196 1.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2894 2.7774 -0.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3447 -3.2845 -0.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8807 -2.3158 1.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 1.4208 0.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 1.4939 0.4356 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4042 0.2154 0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5557 1.6816 -0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4816 -0.9829 -0.0610 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2759 0.4158 -0.8787 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2639 -2.2335 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -0.4717 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8826 -1.3607 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3842 0.5944 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1222 1.4887 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0818 0.3592 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 1.9411 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8975 -1.2216 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8470 0.5870 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8341 -2.0767 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -2.5430 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 -1.1124 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 2.5317 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 0.6837 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 2.5524 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 -0.7862 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 -1.8919 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 1.2436 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3220 0.1398 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 -2.9924 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7007 -2.8427 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 1.7994 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 26 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
5 11 1 0 0 0 0
5 28 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9+/m1/s1
4.3 InChlKey
AQTKXCPRNZDOJU-ZEBDFXRSSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC(CO)CO)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
