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
-1.2183 3.9932 0.2680 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6581 2.1276 0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8549 -1.5143 0.9462 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6595 -1.0711 -0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 1.3736 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 0.9586 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 -2.1606 -1.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 -2.6960 1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4804 0.5570 -1.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2101 0.8542 0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 -0.2739 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0717 -0.1531 0.4343 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1147 0.8701 1.1439 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5369 1.2573 0.0585 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7444 2.3177 0.8297 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6329 0.8432 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 -2.3672 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 -2.3111 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7871 0.9859 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 -3.6222 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5447 -3.1606 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2921 0.9510 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1995 1.1616 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4825 1.0791 -2.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 -0.1996 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4287 -0.3725 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8803 0.7986 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3672 1.4054 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 2.2771 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 1.6985 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0504 -0.0825 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4093 4.6638 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9685 -4.1268 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4177 -4.2934 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -3.3818 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4802 -2.7107 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7619 -4.1539 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8421 -3.2677 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3782 0.5352 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8863 0.8539 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3846 2.2133 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 2.0255 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5516 1.0682 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 0.2361 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 32 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 19 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,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
4.3 InChlKey
SFOZKJGZNOBSHF-RGDJUOJXSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)S)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)S)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
