3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
-4.5236 0.1571 -0.0620 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 -0.0554 0.7764 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 -1.0452 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3969 1.1893 -0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 -0.8423 0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 -1.1075 -0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8416 1.1490 0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 0.3172 2.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8156 -0.1990 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0942 -0.7660 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 0.7352 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3364 -1.4174 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5660 0.4510 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 -1.7018 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7446 0.9459 -1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 2.1792 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0703 -1.2588 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2233 3.2322 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4106 -1.9626 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 1.6931 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0064 -2.1568 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0834 1.2094 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6027 -2.6513 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4398 0.2547 -2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 1.1927 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1447 1.8575 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3016 2.6326 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 1.7204 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2939 -1.9417 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1080 -0.3912 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 4.0168 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 2.7836 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2298 3.6880 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6801 -2.3015 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1947 -1.2934 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 -2.8277 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 9 1 0 0 0 0
1 15 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 8 2 0 0 0 0
3 10 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl (4-methylsulfonylphenyl) phosphate
4.2 InChl
InChI=1S/C11H17O6PS/c1-4-15-18(12,16-5-2)17-10-6-8-11(9-7-10)19(3,13)14/h6-9H,4-5H2,1-3H3
4.3 InChlKey
KUBUBYBFFRVFHD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=O)(OCC)OC1=CC=C(C=C1)S(=O)(=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
