3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
4.0544 -2.7876 0.4321 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3634 2.2599 0.2221 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 3.3225 -0.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2011 2.4515 1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 1.7556 -0.8764 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5485 0.5264 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3977 -0.5650 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 0.8330 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3765 0.4268 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0536 -0.7642 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 -1.7559 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 -1.8555 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 -0.4854 -2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 0.7250 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1579 -0.1457 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 -0.8713 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 -0.4004 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9807 -1.2712 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 -1.3985 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7006 1.9778 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5165 1.2783 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9691 -2.6156 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 -2.7883 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 0.2483 -3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -0.2137 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 -1.4463 -3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6485 1.4863 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 -0.0654 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5428 -0.2839 2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9424 -0.5081 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0162 -1.9077 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 -0.4875 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 -2.0411 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-N-(2,5-dimethylphenyl)benzenesulfonamide
4.2 InChl
InChI=1S/C14H14ClNO2S/c1-10-3-4-11(2)14(9-10)16-19(17,18)13-7-5-12(15)6-8-13/h3-9,16H,1-2H3
4.3 InChlKey
MOARWRMTEQRKDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)NS(=O)(=O)C2=CC=C(C=C2)Cl
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
