3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
8.9053 0.0200 1.8579 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.7899 -1.0398 0.6329 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.8592 -2.4321 -0.7540 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.4235 -2.5639 1.3664 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5871 -1.9555 -1.8957 F 0 0 0 0 0 0 0 0 0 0 0 0
9.1398 -0.6269 -1.1528 F 0 0 0 0 0 0 0 0 0 0 0 0
8.6065 -2.4029 -0.0280 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 1.8017 -0.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2809 1.5471 1.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.6900 -0.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4381 0.2176 -0.4297 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1325 -0.3570 -0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0849 1.2555 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 1.1834 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8234 1.5780 -1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9026 0.3139 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 2.1261 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 0.8635 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 0.8815 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3580 0.9698 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5957 1.5216 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7448 0.1647 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 0.6563 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 -1.1670 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4788 -0.7152 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7432 -0.5511 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0356 0.8294 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0322 -0.6021 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3246 0.7786 1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6088 -1.6667 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3229 0.0627 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0732 -1.3812 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0694 2.1945 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1605 0.2652 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9002 0.6756 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2498 2.3074 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 0.1536 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 -0.6722 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7473 2.2950 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 3.1117 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 1.7689 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8725 0.1425 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3088 0.0642 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 -0.2901 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7290 2.5938 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6505 1.0681 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9905 -2.2263 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5041 -1.0652 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3175 1.4028 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5361 1.3013 2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 32 1 0 0 0 0
6 32 1 0 0 0 0
7 32 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 19 2 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 43 1 0 0 0 0
11 19 1 0 0 0 0
11 22 1 0 0 0 0
11 44 1 0 0 0 0
12 20 2 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 50 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-[5-(trifluoromethyl)pyridin-2-yl]oxycyclohexyl]urea
4.2 InChl
InChI=1S/C20H18ClF6N3O2/c21-16-7-4-13(9-15(16)20(25,26)27)30-18(31)29-12-2-5-14(6-3-12)32-17-8-1-11(10-28-17)19(22,23)24/h1,4,7-10,12,14H,2-3,5-6H2,(H2,29,30,31)
4.3 InChlKey
ISPSOOYSNVVMMB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)OC3=NC=C(C=C3)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
