3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-5.4592 -1.0427 0.0228 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 -2.4120 -1.0400 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1352 -2.3621 1.1339 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4047 -2.6970 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 2.4203 -0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 -0.3517 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2935 -1.9827 0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 3.3999 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 2.8746 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3612 3.9879 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7818 3.4557 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8525 4.5370 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0959 1.4309 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 0.0572 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4572 1.7947 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 -0.9117 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1231 -0.5273 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4607 0.8258 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1962 -1.5629 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0574 -1.6589 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 -1.7723 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1307 -2.8960 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2745 -0.7499 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 -2.9534 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6517 -0.9034 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3048 2.9253 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 4.2012 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 3.6285 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3982 2.0419 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 3.2085 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 4.7812 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0919 3.8682 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 2.6533 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2386 5.3957 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 4.8943 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7433 2.8441 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 -1.9763 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4993 1.1448 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 0.4182 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5669 -3.7087 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 0.1349 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0492 -3.8095 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2953 -0.1409 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
7 24 2 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
4.2 InChl
InChI=1S/C18H18F3N3O/c19-18(20,21)14-4-5-16(24-10-2-1-3-11-24)15(12-14)23-17(25)13-6-8-22-9-7-13/h4-9,12H,1-3,10-11H2,(H,23,25)
4.3 InChlKey
DWFGGOFPIISJIT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3=CC=NC=C3
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
