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
-7.4975 1.3560 2.0494 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.5952 2.9817 -0.7469 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.3398 -0.9629 0.0913 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6477 -0.8793 1.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0147 -1.9730 -0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 -0.8096 1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6196 1.8573 0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5388 -1.7095 -0.4533 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 0.5934 -0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6149 0.8983 0.7268 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 -1.1812 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1410 -1.5310 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9139 -1.7191 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0908 -1.7783 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 -0.7589 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7129 -1.9533 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -0.9337 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8334 -0.5548 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 -1.3498 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6514 -0.1672 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8750 0.1468 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7822 1.3137 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5108 0.9221 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7346 1.2359 -1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5523 1.6237 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2059 2.5169 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3649 2.8160 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8500 -2.2603 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3381 -2.4454 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7376 -2.1084 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1475 -0.2849 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 -2.4189 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 -0.5799 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8293 -2.1512 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 1.0092 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6142 -0.7159 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2410 -0.1445 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7536 1.7715 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7424 3.0862 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0838 3.6194 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 25 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
6 19 2 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 34 1 0 0 0 0
9 22 1 0 0 0 0
9 35 1 0 0 0 0
10 22 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
26 27 2 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
2-(3,4-dichlorophenyl)-N-[4-(1,2-oxazol-3-ylsulfamoyl)phenyl]acetamide
4.2 InChl
InChI=1S/C17H13Cl2N3O4S/c18-14-6-1-11(9-15(14)19)10-17(23)20-12-2-4-13(5-3-12)27(24,25)22-16-7-8-26-21-16/h1-9H,10H2,(H,20,23)(H,21,22)
4.3 InChlKey
AIDVIFPYWYKRCE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1NC(=O)CC2=CC(=C(C=C2)Cl)Cl)S(=O)(=O)NC3=NOC=C3
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
