3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
2.2970 -0.2896 -0.1152 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 0.9112 -0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 -0.7981 -1.3684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2336 -0.5527 -0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6454 -0.7433 1.0735 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 -2.5273 -0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -0.0642 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2447 -1.5962 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0863 1.0242 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9708 0.7320 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4620 -1.9420 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 2.3453 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 1.7610 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4610 3.3741 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 3.0820 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 -1.2401 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 -3.4764 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 -1.0151 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3689 0.2050 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 -1.2588 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 -2.4658 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0301 -2.7466 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1771 -2.2747 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1242 -1.0774 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1605 2.5883 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5976 1.5411 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2627 4.4027 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1424 3.8831 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 -2.8244 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9470 -3.8141 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 -3.0303 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -4.3282 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 16 2 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 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
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 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
4. 国际命名与标识
4.1 IUPAC Name
[2-(ethylsulfonylmethyl)phenyl] N-methylcarbamate
4.2 InChl
InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
4.3 InChlKey
IOPTXXRNXCPJGO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)CC1=CC=CC=C1OC(=O)NC
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
