3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
2.3738 -4.5984 -1.4851 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0908 -1.6645 1.6071 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 1.7577 -2.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9136 0.0498 2.6336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 1.3759 0.7310 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7448 1.2938 -0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8387 1.1190 -2.2579 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 2.4760 -1.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3267 3.7706 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4598 1.5084 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 3.5343 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6907 2.6343 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 1.8135 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 0.1664 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -1.0849 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 0.8772 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7845 -1.6533 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3961 -1.6970 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9412 0.2218 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6964 -2.8415 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 -2.8853 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0529 -0.1908 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 -0.0038 1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 -3.4577 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 -0.8277 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9586 -0.6409 1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 -1.0529 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 2.7726 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4104 4.3447 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1611 4.4000 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3229 0.5388 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 1.9033 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 4.4931 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5861 3.0688 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6223 3.1249 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7602 2.4478 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7537 -1.1807 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4944 -1.2598 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5915 -3.2872 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 -3.3646 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 -0.0328 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0435 0.3046 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9817 -1.1488 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 -0.8166 2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 27 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 14 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 13 2 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
4.2 InChl
InChI=1S/C20H17F2N3O2/c21-16-7-3-13(4-8-16)18-23-19(27-24-18)15-2-1-11-25(12-15)20(26)14-5-9-17(22)10-6-14/h3-10,15H,1-2,11-12H2/t15-/m0/s1
4.3 InChlKey
VXQCCZHCFBHTTD-HNNXBMFYSA-N
4.4 Canonical SMILES
C1CC(CN(C1)C(=O)C2=CC=C(C=C2)F)C3=NC(=NO3)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
C1C[C@@H](CN(C1)C(=O)C2=CC=C(C=C2)F)C3=NC(=NO3)C4=CC=C(C=C4)F
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
