3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-5.6601 1.2498 -2.0659 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.4821 -1.1736 2.0281 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3725 -2.1495 -3.0122 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1243 -0.4832 -0.6462 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 0.4910 1.5953 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0374 -0.3799 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9269 3.8383 0.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0166 0.6411 -0.8918 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5317 -1.5444 0.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 1.6751 1.1446 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6928 -1.1820 -2.1446 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9036 -5.5151 1.9230 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 3.1270 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1155 2.6622 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 1.1366 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3890 2.9446 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5833 0.1423 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5653 1.3448 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7202 3.5484 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6135 0.9339 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 -0.1540 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 1.9396 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 -0.6544 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 1.4392 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 3.1173 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 1.7997 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1328 -1.3609 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0270 -2.4634 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3116 -1.2637 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1003 -3.4687 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3847 -2.2692 -1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 -3.3716 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9918 -4.5971 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 4.1933 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 2.6232 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 1.0432 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3776 4.5769 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7594 2.9496 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0233 -1.6684 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8454 2.0735 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 3.8217 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 -2.5296 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0182 -0.7150 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6855 -2.2073 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 -0.4196 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -4.1552 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
3 31 1 0 0 0 0
4 8 2 0 0 0 0
4 9 2 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
6 20 1 0 0 0 0
6 27 1 0 0 0 0
7 16 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 33 3 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
19 25 2 0 0 0 0
19 37 1 0 0 0 0
20 26 2 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 42 1 0 0 0 0
29 31 1 0 0 0 0
29 45 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 32 2 0 0 0 0
32 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
4.2 InChl
InChI=1S/C21H13BrCl2FN3O4S/c22-16-3-1-12(20(25)21(16)32-14-6-11(10-26)5-13(23)8-14)7-19(29)28-18-4-2-15(9-17(18)24)33(27,30)31/h1-6,8-9H,7H2,(H,28,29)(H2,27,30,31)
4.3 InChlKey
SBUUICLVCQQMFP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1S(=O)(=O)N)Cl)NC(=O)CC2=C(C(=C(C=C2)Br)OC3=CC(=CC(=C3)C#N)Cl)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
