3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-5.5055 3.6458 0.5200 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -1.9459 -0.3504 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6100 -2.9336 0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 -2.0882 -1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 -0.6286 -1.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 0.9162 -0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3330 -1.7158 0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9172 -1.1058 0.7108 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7661 0.4055 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5909 -0.3664 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2002 -0.6019 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4514 -0.2077 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 0.5149 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1685 -0.7114 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 0.0113 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1787 -1.0956 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4001 0.6281 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3584 -0.1523 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2088 0.3068 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2683 2.0482 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 1.8746 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9534 1.0942 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7718 2.1077 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1782 -0.2984 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.9759 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9359 -1.1846 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8211 0.1311 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 -2.1139 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7616 -1.5380 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 0.4698 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5051 -0.9268 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2898 0.6379 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1488 -0.7871 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1408 0.5824 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2358 2.5263 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 2.8181 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2582 1.7310 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8441 2.6555 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5547 1.2622 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
5 16 2 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
17 21 1 0 0 0 0
17 30 1 0 0 0 0
18 22 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-chlorophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]urea
4.2 InChl
InChI=1S/C15H16ClN3O3S/c1-19(2)13-7-5-12(6-8-13)17-15(20)18-23(21,22)14-9-3-11(16)4-10-14/h3-10H,1-2H3,(H2,17,18,20)
4.3 InChlKey
SUQZXLUIKZXADU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)NC(=O)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
