3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
-3.6747 -0.0316 -0.1644 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 -0.9008 0.9226 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1005 -0.5600 -0.3218 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 1.4078 -0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8299 -0.9045 -1.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4620 -0.9126 0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2683 1.0267 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9732 -1.3644 -1.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 -0.5753 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0318 -0.3506 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9902 -0.3780 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3530 0.0547 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7120 -0.7045 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 1.9497 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8205 -1.1018 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5419 3.3452 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2498 0.0040 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 -1.6323 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0281 -1.4206 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8490 0.2123 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 0.6743 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 -0.9560 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1738 -0.1497 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3677 1.1228 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5452 -0.4969 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8178 0.3478 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7590 -1.3142 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2831 1.6990 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 1.9026 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8016 -0.9583 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7713 -0.5072 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 -2.1514 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6448 4.0852 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 3.4081 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6689 3.6016 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
2 11 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
9 11 1 0 0 0 0
9 17 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
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-diethoxyphosphorylsulfanyl-2-ethylsulfonylethane
4.2 InChl
InChI=1S/C8H19O5PS2/c1-4-12-14(9,13-5-2)15-7-8-16(10,11)6-3/h4-8H2,1-3H3
4.3 InChlKey
VMXCTQSDRPKAOC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=O)(OCC)SCCS(=O)(=O)CC
4.5 lsomeric SMILES
-
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
