3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-4.8267 0.4162 0.1791 S 0 0 1 0 0 0 0 0 0 0 0 0
2.1236 -0.1255 0.7659 P 0 0 0 0 0 0 0 0 0 0 0 0
0.9378 -1.0297 0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 1.1836 -0.1889 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 -0.9431 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0031 0.1567 2.2369 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5943 -0.8620 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 -0.6964 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0881 -0.0195 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7964 0.5030 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3209 -1.5601 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1495 0.8423 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6738 -1.2207 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2101 2.1220 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7195 -1.2825 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 3.2500 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0298 -2.0359 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 1.3015 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1042 1.2058 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0020 -2.4960 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 1.7823 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3844 -1.9068 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 2.5117 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1778 1.6321 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9053 -1.9100 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 -0.3747 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 3.9971 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0738 2.8661 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 3.7380 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2538 -2.3172 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8514 -1.4234 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 -2.9423 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8889 1.6134 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5201 0.6459 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 2.1857 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 8 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl (4-methylsulfinylphenyl) phosphate
4.2 InChl
InChI=1S/C11H17O5PS/c1-4-14-17(12,15-5-2)16-10-6-8-11(9-7-10)18(3)13/h6-9H,4-5H2,1-3H3
4.3 InChlKey
GNTVZNNILZKEIB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=O)(OCC)OC1=CC=C(C=C1)S(=O)C
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
