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
0.2365 1.4257 1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 -1.4946 -0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 -1.2667 1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6086 2.0689 -0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1095 0.3023 0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6643 -1.3768 -2.5702 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 -1.4682 0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8379 1.4833 -0.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6810 1.9933 0.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 -0.2149 -0.1326 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1776 -0.2536 0.0899 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8009 0.4912 1.1248 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4198 1.1148 0.7098 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1133 1.2311 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 -1.9669 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7602 -1.7897 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 2.1494 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3595 0.8189 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6437 -3.3279 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9588 -2.8369 1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 3.1886 -1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3026 -0.2713 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5443 0.4239 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6940 -0.4233 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9094 -0.2275 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2616 1.1311 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4006 1.7178 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 2.0158 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 -4.0220 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 -3.6917 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 -3.2715 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2358 -3.6445 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 -3.2525 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8503 -2.3899 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 2.9142 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9383 3.2457 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6571 4.1645 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9478 -0.7403 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2926 0.1553 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 -1.0100 0.7203 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
[(2S,3S,4S,5R)-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-/m0/s1
4.3 InChlKey
IHNHAHWGVLXCCI-CYDGBPFRSA-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
