3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-1.5635 2.9767 1.7496 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3764 -0.9822 2.3815 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1768 1.7130 -0.7530 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3791 3.1418 -0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5548 1.1126 -2.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0606 -0.9595 -1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 0.8777 0.5376 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 0.4778 0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1178 0.2656 0.8786 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 1.3755 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7929 1.9233 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8217 0.5288 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2162 0.7777 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5560 1.6243 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5274 0.2301 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1856 -0.5336 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5185 -1.4689 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1025 -0.9602 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3854 -0.3451 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7682 -2.8307 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3523 -2.3220 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6851 -3.2572 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7994 -0.4467 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6986 -1.2336 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0089 -1.2934 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3746 -0.5747 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4006 0.1829 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 0.0816 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6197 1.1318 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0958 2.0498 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 -0.4337 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9993 0.9181 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6500 -0.2471 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2569 -3.5724 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0701 -2.6541 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8805 -4.3174 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4161 -1.7956 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7438 -1.8990 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3902 -0.6065 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6346 0.7619 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
6 19 2 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 32 1 0 0 0 0
9 23 1 0 0 0 0
9 27 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
25 26 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-chloro-4-[(2-chlorophenyl)sulfamoyl]phenyl]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C18H13Cl2N3O3S/c19-13-5-1-2-6-15(13)23-27(25,26)17-9-8-12(11-14(17)20)22-18(24)16-7-3-4-10-21-16/h1-11,23H,(H,22,24)
4.3 InChlKey
IXHCGJXBIHHIEF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)NS(=O)(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=N3)Cl)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
