3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-3.4570 2.5122 -1.6252 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7744 -1.6304 -2.7424 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 -2.7334 0.8550 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 2.3139 1.8886 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9346 3.2985 -0.0345 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 3.1323 1.2753 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 -3.8258 0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8080 -2.5013 2.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5429 1.7290 0.9446 O 0 5 0 0 0 0 0 0 0 0 0 0
4.2027 1.9785 -1.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 -2.9415 -0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9825 1.3878 -0.1248 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.7539 -1.2647 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -0.0298 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 1.1434 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 -1.8348 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5992 -1.3262 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7937 1.0819 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1191 -0.1530 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5402 -1.1685 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 -1.4422 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5769 2.4466 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 0.2990 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 -0.0988 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 -0.3727 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7733 0.0182 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 -3.4662 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8598 -2.2759 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 -0.2179 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7433 -1.9644 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 0.4126 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 -0.0932 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
3 7 2 0 0 0 0
3 8 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 22 1 0 0 0 0
5 22 1 0 0 0 0
6 22 1 0 0 0 0
9 12 1 0 0 0 0
10 12 2 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 22 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
19 29 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 30 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 31 1 0 0 0 0
25 32 1 0 0 0 0
M CHG 2 9 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide
4.2 InChl
InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H
4.3 InChlKey
GNVDAZSPJWCIQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F
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
