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
7.5288 -2.5782 -0.7833 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.4296 1.3846 1.2206 F 0 0 0 0 0 0 0 0 0 0 0 0
8.1563 -0.6400 1.5378 F 0 0 0 0 0 0 0 0 0 0 0 0
8.4652 0.3326 -0.3759 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0045 1.9107 -0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 -0.5871 -0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6911 0.7301 0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5077 1.4843 0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7669 -3.4973 0.9077 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 -0.0525 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 -0.3638 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 0.4083 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 1.5907 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7518 -1.2853 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1365 -1.5967 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 1.8043 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8945 -2.0575 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5469 2.7193 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5793 0.5691 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 0.4320 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9274 2.8261 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9599 0.6759 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5476 0.1660 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7635 0.8179 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5253 0.0900 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7801 0.4263 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3036 -1.0293 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5584 -0.6931 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3202 -1.4208 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1185 -2.5666 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1568 1.3710 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 -1.7109 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 1.6153 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 -3.0161 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9522 2.2683 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0092 3.5230 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 -0.3319 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4478 3.7070 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 -0.1238 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 0.3854 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9700 0.9893 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1093 -1.5835 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3471 -0.9858 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
6 20 2 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 20 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 15 2 0 0 0 0
11 23 1 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
21 38 1 0 0 0 0
22 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-[4-(4-cyanophenoxy)phenyl]urea
4.2 InChl
InChI=1S/C21H13ClF3N3O2/c22-19-10-5-15(11-18(19)21(23,24)25)28-20(29)27-14-3-8-17(9-4-14)30-16-6-1-13(12-26)2-7-16/h1-11H,(H2,27,28,29)
4.3 InChlKey
HVPZDXDXIQZKHU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C#N)OC2=CC=C(C=C2)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
