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
3.3138 -0.0409 -0.2157 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4741 -0.0157 0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 0.7353 0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 -1.4098 -0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8911 0.0357 -1.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6383 0.0174 0.1969 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 -0.0333 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9204 1.1773 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 -1.2382 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 1.1833 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4667 -1.2321 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 -0.0214 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 2.4872 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 -2.5542 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 0.8501 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3098 0.0139 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7320 0.0453 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9820 2.1212 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0191 -2.1643 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 2.5414 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7453 2.7745 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 3.2796 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 -2.7134 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3733 -2.7063 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8793 -3.3728 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 1.9200 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3702 0.5179 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6021 0.6076 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8592 -0.0011 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3700 0.0607 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3292 0.9390 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3465 -0.8431 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 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 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 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
(3,5-dimethyl-4-methylsulfonylphenyl) N-methylcarbamate
4.2 InChl
InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13)
4.3 InChlKey
RJBJMKAMQIOAML-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1S(=O)(=O)C)C)OC(=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
