3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
3.2668 -3.7588 -0.3624 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.7280 3.0667 0.2554 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.1861 -1.3742 1.7230 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 -0.4504 2.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 -2.4898 2.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3501 -2.2276 -0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 -0.4833 0.7799 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 -0.1847 -0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1116 -2.0347 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 0.6177 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1880 -1.5310 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 -2.0218 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8457 1.6916 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5146 -3.0292 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 -3.0162 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 -3.5199 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4395 -1.4977 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 2.7714 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 1.5874 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8027 0.5735 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8793 3.7666 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6436 2.5826 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7363 3.6722 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 0.0038 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7491 1.8668 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1707 0.7504 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9246 2.6134 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1355 2.0553 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9294 1.0783 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 0.1982 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1477 -0.9612 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5034 -0.7876 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 -3.4087 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9136 -4.2938 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2681 2.8530 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 0.7418 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 0.3363 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 4.6146 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3116 2.5088 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4761 4.4468 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1053 -0.9964 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8114 2.3110 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1067 0.3018 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8797 3.6287 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 28 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 9 1 0 0 0 0
6 17 2 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 25 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
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamide
4.2 InChl
InChI=1S/C20H16Br2N2O3S/c21-16-7-9-17(10-8-16)24-20(25)15-6-11-18(22)19(12-15)28(26,27)23-13-14-4-2-1-3-5-14/h1-12,23H,13H2,(H,24,25)
4.3 InChlKey
SWKAVEUTKGKHSR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNS(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=CC=C(C=C3)Br)Br
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
