3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
6.7174 -3.1028 0.4235 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1547 -1.9079 -1.3105 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3776 -1.0307 0.2754 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1102 -0.1767 -0.7029 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3446 3.4364 0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6763 -0.1004 0.3147 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4050 1.4413 -0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3831 -0.3374 -0.6762 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7440 1.9798 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5819 1.2158 -1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4364 1.9556 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 -0.1776 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8368 0.5376 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0931 -1.4326 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3462 -1.8652 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 2.2289 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9989 1.5201 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0319 2.0033 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2229 0.3561 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 1.3176 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 0.1628 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 -0.6002 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7816 -0.0080 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5825 -1.9295 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9657 -0.7452 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7665 -2.6666 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9581 -2.0744 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6587 3.0230 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4936 1.7885 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0331 1.1230 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7896 2.3933 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3388 2.5793 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0872 -0.8157 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6050 -0.6043 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3923 0.6131 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9394 -0.0623 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3395 -1.4213 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 -2.1733 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3023 0.4345 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 2.9085 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 -0.0744 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 1.6890 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8089 1.0251 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6641 -2.4074 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 -3.7014 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8802 -2.6480 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
3 15 1 0 0 0 0
4 25 1 0 0 0 0
5 16 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 39 1 0 0 0 0
8 19 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 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 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C19H19F4N3O/c20-15-3-1-2-13(10-15)17-5-4-14(11-24-17)18(27)25-16-6-8-26(9-7-16)12-19(21,22)23/h1-5,10-11,16H,6-9,12H2,(H,25,27)
4.3 InChlKey
LPUCBGGXXIUBAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1NC(=O)C2=CN=C(C=C2)C3=CC(=CC=C3)F)CC(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
