3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-4.7048 1.3965 -2.0379 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.1765 1.0329 0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8234 1.8202 0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4048 -0.4924 -0.0894 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4001 -0.0137 0.1193 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6563 -1.2924 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1434 -0.9463 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 0.3210 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1251 0.5485 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7397 -0.0995 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0025 -0.2535 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 1.6743 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0215 1.9134 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0296 -2.1595 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 2.4762 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 -0.2517 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 0.6292 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8005 -0.0297 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 -1.2947 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9013 -0.8847 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 -2.1495 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0078 -1.9444 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4414 -2.0462 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3975 -1.7253 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3587 -0.1853 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4017 -0.5032 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 -1.3179 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 -1.4769 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 2.1837 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8003 2.5997 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8660 -2.9241 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0848 -1.8703 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8223 -2.6030 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 -1.0140 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4098 3.5391 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 -1.4620 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6865 -0.7411 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0972 -2.9738 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8650 -2.6099 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 10 2 0 0 0 0
3 17 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-bromo-N-[3-(butanoylamino)phenyl]benzamide
4.2 InChl
InChI=1S/C17H17BrN2O2/c1-2-6-16(21)19-12-7-5-8-13(11-12)20-17(22)14-9-3-4-10-15(14)18/h3-5,7-11H,2,6H2,1H3,(H,19,21)(H,20,22)
4.3 InChlKey
DFOVLSMXPWPCFH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)NC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2Br
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
