3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 1 0 0 0 0 0999 V2000
-3.9479 -0.0929 -0.4997 S 0 0 1 0 0 0 0 0 0 0 0 0
0.1636 -1.0153 0.7268 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 -0.5461 -0.4087 P 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 -0.9540 0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 1.0638 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 -1.2363 -1.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8847 1.4013 -0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5378 -0.7110 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 -0.4256 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2123 -0.6209 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6051 -0.2658 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4718 -0.6760 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 1.8900 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -1.1432 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 3.3320 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5642 -0.2182 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6796 -1.7882 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1080 0.6487 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2156 -0.9202 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1326 -1.7051 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0156 -0.1433 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7192 0.8164 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8257 -0.7379 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3531 -0.6049 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5669 -1.2020 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5731 0.3982 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 1.7759 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 1.5973 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5422 -0.9480 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4470 -0.6331 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4463 -2.2160 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 3.9994 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1425 3.4630 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3912 3.6314 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 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
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-diethoxyphosphorylsulfanyl-2-ethylsulfinylethane
4.2 InChl
InChI=1S/C8H19O4PS2/c1-4-11-13(9,12-5-2)14-7-8-15(10)6-3/h4-8H2,1-3H3
4.3 InChlKey
RWRHZQVSYSDUSM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=O)(OCC)SCCS(=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
