3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-9.1240 -0.4431 -0.6584 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2240 -1.0480 -1.5528 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1154 -2.2333 0.0857 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 -0.1592 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3244 2.3856 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2431 -0.1730 0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9847 1.9330 -0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4616 0.8785 0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7081 0.1060 0.3511 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3039 -1.4380 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 -1.4274 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6002 -2.2112 1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1123 -2.1274 2.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4445 -0.0297 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 -0.7883 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0017 -2.0669 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7796 -0.7882 -1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 -2.0669 -2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6988 -1.4276 -2.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8669 1.1967 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5814 1.6950 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 3.0628 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 3.8663 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 3.2581 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 1.2427 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1202 0.0344 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7298 -1.1926 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8633 1.1935 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8849 -0.1048 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 -1.2628 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2555 1.1234 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9145 -0.9877 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7595 -2.2366 2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5550 -3.2627 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4943 -1.7339 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 -3.1132 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 -2.2840 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1807 -1.5570 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8261 -0.0906 3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1451 0.5860 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4961 0.5066 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8883 -2.5831 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 -0.3035 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5248 -2.5643 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 -1.4295 -3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 3.5731 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 -0.1086 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 4.9350 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 3.8404 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 -0.7790 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1449 -2.1002 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4552 2.1798 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 -2.2248 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8458 2.0281 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 25 2 0 0 0 0
6 29 1 0 0 0 0
6 32 1 0 0 0 0
7 20 1 0 0 0 0
7 24 2 0 0 0 0
8 21 1 0 0 0 0
8 25 1 0 0 0 0
8 47 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 51 1 0 0 0 0
28 31 2 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
4.2 InChl
InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
4.3 InChlKey
AHFLGPTXSIRAQK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC(=O)NC3=CC=C(C=C3)OC(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
