3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
7.8388 -0.2813 0.7142 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3939 3.0393 -0.9365 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8573 2.6455 0.6228 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1813 1.8842 -1.3820 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 -1.4836 -0.8899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4094 -2.5537 0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9781 -0.4033 -0.1821 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2259 -1.0881 -0.2766 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3692 4.8194 1.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -0.3656 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 0.8224 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0990 0.7846 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3989 -1.8376 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 -1.4781 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 -2.0322 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6140 -1.2841 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1340 -0.2901 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4118 -1.4404 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0934 -1.4625 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3570 -3.1392 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2156 2.0727 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 -3.3337 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5304 -3.8872 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 -0.2111 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0390 0.1770 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7912 0.7050 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 1.4811 1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0762 2.0093 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8423 2.3975 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1331 3.7339 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5758 1.6452 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5464 -2.4039 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5726 0.4456 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6294 -0.2763 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3366 -0.1484 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9099 -2.3152 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4582 -3.6383 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6566 -3.9207 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4994 -4.9008 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6573 -0.5216 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9747 0.4085 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1407 1.7676 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4797 2.7120 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 19 2 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 35 1 0 0 0 0
9 30 3 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
11 21 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 22 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 40 1 0 0 0 0
26 28 2 0 0 0 0
26 41 1 0 0 0 0
27 29 2 0 0 0 0
27 42 1 0 0 0 0
28 29 1 0 0 0 0
28 43 1 0 0 0 0
29 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea
4.2 InChl
InChI=1S/C21H13ClF3N3O2/c22-19-9-6-15(11-18(19)21(23,24)25)28-20(29)27-14-2-1-3-17(10-14)30-16-7-4-13(12-26)5-8-16/h1-11H,(H2,27,28,29)
4.3 InChlKey
QIBWSQJZKMUZAK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)OC2=CC=C(C=C2)C#N)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)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
