3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-3.9538 -0.7858 2.8100 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 -2.7789 -0.0995 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1847 0.2436 2.6728 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6520 -3.1327 -1.2844 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6657 -4.0790 0.3049 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 1.2909 2.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4013 1.7470 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 4.2937 -0.7292 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4021 0.9247 -1.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4069 0.4491 -1.8587 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 2.2405 -0.1471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5416 1.3702 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 3.7136 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5750 -0.0896 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 1.3093 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 0.8086 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6252 0.1807 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5783 -0.9544 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 -0.5724 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3658 0.7197 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7612 -0.0322 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 -0.1220 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 -2.3021 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6332 -1.9200 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3906 -1.2162 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6365 -2.7850 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1054 2.3382 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3950 -0.8593 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2603 2.1869 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5734 1.7305 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 1.4583 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 3.8077 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1333 4.2946 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8178 1.7310 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7730 -0.5932 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3832 0.0923 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 1.0183 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5246 4.2406 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 5.2847 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 -2.2962 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 2.4912 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 2.8796 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 2.6837 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1209 -1.4943 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
5 26 1 0 0 0 0
6 15 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 27 1 0 0 0 0
10 28 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 20 2 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 24 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 28 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxamide
4.2 InChl
InChI=1S/C18H16Cl2F2N4OS/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1
4.3 InChlKey
AHDFWNJLFALBJP-JTQLQIEISA-N
4.4 Canonical SMILES
CN1C(=C(C=N1)Cl)C2=C(SC(=C2)C(=O)NC(CC3=CC(=C(C=C3)F)F)CN)Cl
4.5 lsomeric SMILES
CN1C(=C(C=N1)Cl)C2=C(SC(=C2)C(=O)N[C@@H](CC3=CC(=C(C=C3)F)F)CN)Cl
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
