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
6.9317 -1.5449 1.7184 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.4258 -1.4378 0.7673 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3611 3.6356 1.9182 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4762 4.8688 0.1310 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5455 2.9838 0.2152 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5045 2.2923 -1.2728 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -3.1580 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 -0.8990 -0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 -0.9555 -0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9164 1.1112 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9684 2.7002 -1.3282 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 2.0440 -1.6310 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9627 -0.1914 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4799 -0.4361 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1649 2.8717 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3001 1.7942 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0855 2.2867 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7858 -2.8319 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4126 -2.3549 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4359 -1.1373 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 0.7223 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 3.5661 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 -2.0026 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0632 -4.1194 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 -0.6802 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1582 1.1793 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1142 0.4781 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 -2.4604 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3801 -4.5773 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4199 -3.7478 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0672 -1.8887 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 2.2259 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0678 -0.4124 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 -2.0401 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1391 1.2759 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 3.0034 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 -1.0092 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 -4.7793 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1364 0.8464 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5963 -5.5792 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4412 -4.1180 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 28 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
5 22 1 0 0 0 0
6 26 1 0 0 0 0
7 19 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 33 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 16 2 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
15 17 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
20 25 2 0 0 0 0
20 34 1 0 0 0 0
21 26 1 0 0 0 0
21 35 1 0 0 0 0
23 28 1 0 0 0 0
23 37 1 0 0 0 0
24 29 2 0 0 0 0
24 38 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
27 39 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 40 1 0 0 0 0
30 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
4.2 InChl
InChI=1S/C18H11Cl2F4N5O/c19-10-3-1-2-9(4-10)16(30)27-17(25-13-6-11(20)5-12(21)7-13)26-15-8-14(28-29-15)18(22,23)24/h1-8H,(H3,25,26,27,28,29,30)
4.3 InChlKey
GPLAWHGEODGIAW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)Cl)C(=O)NC(=NC2=NNC(=C2)C(F)(F)F)NC3=CC(=CC(=C3)Cl)F
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
