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
6.3829 -3.0870 -1.1921 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 1.1773 1.9188 F 0 0 0 0 0 0 0 0 0 0 0 0
8.3086 -1.5956 0.4975 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8208 2.0098 -1.9100 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7855 -1.1336 0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 1.3003 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3247 0.0259 0.5806 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1656 0.6950 -0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0943 0.3070 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -0.4138 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2274 1.1231 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5841 0.5588 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4398 2.0523 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 -0.6727 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 1.3616 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 -0.9127 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9471 0.5825 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7353 -0.1801 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 -0.7290 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9424 1.1540 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2179 -1.4690 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0753 0.4139 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2132 -0.8976 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0430 -0.6453 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1010 -1.5343 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3664 -1.0140 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4106 1.1638 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5327 0.3595 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5968 -1.2034 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 -0.8880 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6614 1.7420 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 0.4459 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5060 0.0088 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 1.2954 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3082 2.8190 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 2.5684 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 -1.2230 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 -1.4009 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 0.6970 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5425 -1.4813 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 -1.6472 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6446 0.3682 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9464 0.5288 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3058 -1.1713 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8449 2.1749 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8503 0.8587 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9545 -2.6032 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2214 -1.6779 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4868 2.2416 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5098 0.7871 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
3 23 1 0 0 0 0
4 15 2 0 0 0 0
5 18 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 39 1 0 0 0 0
8 24 1 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-2-yloxyethylamino)methyl]piperidin-1-yl]methanone
4.2 InChl
InChI=1S/C20H22ClF2N3O2/c21-16-13-15(4-5-17(16)22)19(27)26-10-6-20(23,7-11-26)14-24-9-12-28-18-3-1-2-8-25-18/h1-5,8,13,24H,6-7,9-12,14H2
4.3 InChlKey
ZMEGJWWPDKBOER-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1(CNCCOC2=CC=CC=N2)F)C(=O)C3=CC(=C(C=C3)F)Cl
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
