3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
-0.2356 -1.4268 -1.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8988 1.4923 0.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 1.2676 -1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6156 -2.0669 0.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1142 -0.3030 -0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 1.3707 2.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 1.4742 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 -1.4781 0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6807 -1.9975 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3185 0.2134 0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1791 0.2547 -0.0891 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8017 -0.4934 -1.1169 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4214 -1.1137 -0.7093 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1130 -1.2344 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 1.9622 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7555 1.7934 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8834 -2.1452 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3635 -0.8205 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 3.3221 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 2.8410 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -3.1847 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3124 0.2726 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 -0.4258 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 0.4258 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9132 0.2248 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 -1.1287 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0051 -2.0086 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3945 -1.7344 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6493 3.2642 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7290 3.6851 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 4.0179 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8346 2.3941 -2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9560 3.2572 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2250 3.6480 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6748 -4.1614 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9543 -3.2381 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 -2.9129 2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3941 0.9976 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3014 -0.1547 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9630 0.7583 0.9689 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 10 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 18 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C13H18O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12-,13-/m1/s1
4.3 InChlKey
IHNHAHWGVLXCCI-FDYHWXHSSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C
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
