3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 0 0 0 0 0 0999 V2000
-0.6009 0.8968 0.8581 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5697 0.5817 0.8119 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 0.5353 -0.3695 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 -1.0585 -0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 0.9291 0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 1.2978 -1.6627 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 -1.9458 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6747 0.7152 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 0.3240 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7212 -0.0804 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -3.3571 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7757 1.1547 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1483 0.0071 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -1.8880 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 -1.6665 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7177 1.2963 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 -0.3441 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 0.8775 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 -0.7406 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6266 0.4896 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4686 -1.1251 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 -4.0702 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6812 -3.6423 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 -3.4311 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7597 1.0078 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6610 2.2120 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7302 0.5889 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2853 -0.5729 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4433 1.0438 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8358 -0.3965 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
2 9 1 0 0 0 0
2 10 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 7 1 0 0 0 0
5 8 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 12 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 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
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[ethoxy(ethylsulfanylmethylsulfanyl)phosphoryl]oxyethane
4.2 InChl
InChI=1S/C7H17O3PS2/c1-4-9-11(8,10-5-2)13-7-12-6-3/h4-7H2,1-3H3
4.3 InChlKey
FMXFZNGITFNSAG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=O)(OCC)SCSCC
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
