3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 0 0 0 0 0 0999 V2000
0.2915 0.1598 -1.4208 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7861 -0.2206 -1.5622 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 -0.0700 -0.4550 P 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 1.1300 0.6498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0252 -1.3221 0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 0.0406 0.3875 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6466 0.3534 -1.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 2.4766 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 -2.6470 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 0.0174 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 3.3656 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7709 -3.5942 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 0.1620 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 0.1521 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4379 -0.0037 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 2.5829 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 2.7670 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9947 -2.7175 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 -2.9156 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8437 -0.9641 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7606 0.8046 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6383 4.4146 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 3.2640 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 3.0759 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 -4.6279 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 -3.5233 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 -3.3342 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7904 1.1341 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8656 -0.6325 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5047 0.0764 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2486 -0.9741 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1745 0.7632 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 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 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 15 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
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-diethoxyphosphinothioylsulfanylacetate
4.2 InChl
InChI=1S/C8H17O4PS2/c1-4-10-8(9)7-15-13(14,11-5-2)12-6-3/h4-7H2,1-3H3
4.3 InChlKey
AISZOMRXKKCPIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CSP(=S)(OCC)OCC
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
