3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
4.8485 -2.0185 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6391 0.8822 0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 0.9180 0.2464 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 -0.3449 -0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0509 0.4042 1.2877 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 -0.3802 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4303 -1.5433 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 -0.5319 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 -1.8248 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1883 -0.8435 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 1.5074 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5231 2.7121 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8490 1.5704 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0603 0.9093 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3322 3.3532 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8808 2.7782 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6655 -0.6086 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 1.3460 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 -1.2406 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2679 -1.8723 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 -2.4287 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 -2.7435 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9772 -0.3847 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5206 -1.3704 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 -2.4454 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0572 -1.3494 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3646 0.3759 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 -2.7329 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6981 -1.0100 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3728 0.0195 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1258 -1.0416 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5978 -2.1981 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 1.1759 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 3.1574 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 3.2725 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3492 4.2990 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 2.2919 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8568 -0.9550 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2192 -2.1181 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9156 -3.1583 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 -3.7092 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 32 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 11 1 0 0 0 0
3 13 2 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 17 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 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 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-imidazo[1,2-a]pyridin-3-yl-N-piperidin-4-ylpyridin-2-amine
4.2 InChl
InChI=1S/C17H19N5/c1-2-11-22-15(12-19-17(22)6-1)14-4-3-5-16(21-14)20-13-7-9-18-10-8-13/h1-6,11-13,18H,7-10H2,(H,20,21)
4.3 InChlKey
HUYUPQNBDBTPQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1NC2=CC=CC(=N2)C3=CN=C4N3C=CC=C4
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
