3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-5.4568 -1.4012 -1.0045 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 -1.3961 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5296 0.7689 1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 0.7971 -0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9807 3.4863 -0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9744 -0.7471 -0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5277 1.1451 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 0.4749 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4822 0.1507 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 2.4636 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2410 1.7935 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8268 -0.5526 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8358 -0.5048 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 2.7877 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3535 -0.4190 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5839 -0.6650 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -1.3612 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 0.2744 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 -1.4423 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8870 0.1934 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3777 -0.9876 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3279 -2.0301 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4682 -2.3529 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8358 -0.0515 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2785 -0.4244 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 -0.8760 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2945 2.0636 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 1.5762 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6140 3.8111 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9771 -1.9692 -2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9896 0.9259 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4206 -2.1147 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3537 0.8185 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1158 -0.5818 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 3.2774 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 4.4335 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8806 -2.5183 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4082 -1.3959 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1162 -3.1021 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4218 -1.4895 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9231 0.1546 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5556 -0.2087 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 15 2 0 0 0 0
3 24 2 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 28 1 0 0 0 0
5 10 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 16 1 0 0 0 0
6 24 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
11 14 2 0 0 0 0
11 27 1 0 0 0 0
12 21 2 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 29 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
4.2 InChl
InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
4.3 InChlKey
ABZSPJVXTTUFAA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CC=CS3)N
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
