3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
4.4387 -0.9081 -0.0381 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7243 -0.8276 0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 -1.5611 -1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 -2.0330 -0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 -1.5718 1.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 -0.0314 0.2978 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8940 -1.4661 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8530 0.7516 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8156 -1.2569 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -2.0386 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0286 -0.7890 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 -1.9339 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 -0.6844 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 1.7288 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 1.0373 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2280 -1.1471 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 3.0367 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4845 2.3451 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 0.3231 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9359 3.3448 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1040 -0.4955 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 1.4799 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4487 -0.1468 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0623 1.8287 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9277 1.0153 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 -1.4786 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 -2.5944 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3981 -0.3443 2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 -2.3877 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 -0.1808 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0166 1.5077 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 0.2777 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3483 0.6525 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 3.8148 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 2.5854 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 4.3631 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8110 -1.4083 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0526 2.1204 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1238 -0.7791 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4356 2.7334 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9746 1.2869 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
6 33 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(benzenesulfonamido)-N-phenylbenzamide
4.2 InChl
InChI=1S/C19H16N2O3S/c22-19(20-16-7-3-1-4-8-16)15-11-13-17(14-12-15)21-25(23,24)18-9-5-2-6-10-18/h1-14,21H,(H,20,22)
4.3 InChlKey
IGYOTQOUZCVQGH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=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
