3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
0.8307 -1.9805 -0.6693 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 1.6581 -0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3684 1.3025 0.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7217 -1.1540 -0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9993 -3.3980 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 -0.8772 0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 2.6794 1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2002 1.6217 -0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 -1.5803 1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 -0.8343 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 0.4242 -0.3988 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8353 0.3507 -0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3271 -0.7366 -1.1664 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3401 -1.0462 -0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5730 -2.1286 -0.8702 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8445 -0.7515 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 2.7079 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 1.8607 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 -1.4253 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 3.9311 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 2.8327 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4878 -0.9065 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9752 -1.5088 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6640 -1.0414 2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9854 0.3538 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 0.6141 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1025 -0.6582 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1741 -1.1960 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -2.0972 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2573 -1.6160 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 0.1661 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8310 -4.0484 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9736 4.1935 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7522 4.7665 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 3.7507 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1319 2.3107 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 3.2809 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2538 3.6282 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2734 -0.5483 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6452 -1.7435 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0552 -2.3040 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2137 -1.9764 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7312 -1.0597 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2082 -0.1865 2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 19 2 0 0 0 0
10 22 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C14H20O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
IEOLRPPTIGNUNP-RKQHYHRCSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)O)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]([C@@H](O1)O)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
