3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
3.5851 2.7652 0.4132 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 -2.2677 2.6397 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9852 -1.1288 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7801 -0.1037 -2.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0332 -1.2561 -1.1085 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0556 1.2209 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 2.8944 0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0807 -0.0188 -0.2079 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6888 -0.0463 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2070 -0.1816 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 -1.2044 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6128 -1.3586 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 -0.0594 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6915 1.5821 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 0.5586 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 0.9042 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5725 -0.1582 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 2.2438 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9379 3.1918 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 -0.6267 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 -0.7125 1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 -1.6494 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 -1.7349 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 -2.2034 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4142 -0.6505 -3.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3940 0.9046 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 -0.8866 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4249 0.8643 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6358 0.7454 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6180 -0.3149 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 -1.1185 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1962 -2.1575 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3132 -2.3047 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7045 -1.3787 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3173 -2.0651 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 2.0130 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 -0.4937 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1534 4.2543 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5269 -0.3601 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5677 -2.0662 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 -2.9997 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4947 -0.4707 -3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1654 -1.7086 -3.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 -0.1183 -4.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 23 1 0 0 0 0
3 13 2 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 14 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 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 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
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-N-[5-chloro-4-(5-fluoro-2-methoxyphenyl)pyridin-2-yl]piperidine-3-carboxamide
4.2 InChl
InChI=1S/C18H19ClFN3O2/c1-25-16-5-4-12(20)7-14(16)13-8-17(22-10-15(13)19)23-18(24)11-3-2-6-21-9-11/h4-5,7-8,10-11,21H,2-3,6,9H2,1H3,(H,22,23,24)/t11-/m1/s1
4.3 InChlKey
AHMKHNVZGOQLRQ-LLVKDONJSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)F)C2=CC(=NC=C2Cl)NC(=O)C3CCCNC3
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)F)C2=CC(=NC=C2Cl)NC(=O)[C@@H]3CCCNC3
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
