3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 0 0 0 0 0 0999 V2000
-6.2307 -0.6113 -0.5488 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9099 -1.9624 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8704 0.2601 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0422 -1.4761 0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2192 -0.1408 -0.5332 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 3.3285 0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2475 0.3556 0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 -1.6090 0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0463 -1.5470 -1.3851 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 -0.4216 -0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6719 -0.1874 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3391 1.0465 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3686 0.2328 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4225 0.9448 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7970 2.8295 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 4.2941 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 3.9752 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8533 5.4880 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 5.0385 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 2.2173 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4597 -1.0413 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5063 1.4805 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0206 -0.8047 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1790 -1.8395 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 0.5188 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 -0.3596 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 0.7296 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -2.4894 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3699 -1.7369 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 -2.1593 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 -2.2518 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -1.6591 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3126 -3.2522 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 -3.3449 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3118 -3.8451 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0427 -1.1369 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6921 0.9090 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7505 1.9703 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7471 -0.5849 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7879 0.9170 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7994 1.8944 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2703 0.3075 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 0.5318 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 2.1358 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1276 2.2874 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 3.8162 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4933 4.6746 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6462 4.4306 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1284 3.5839 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 6.1702 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5312 6.0508 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 4.6290 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 5.8960 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4593 2.5965 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0725 1.5323 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 1.0761 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 2.1625 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7418 -0.1443 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4942 -2.8560 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 1.3747 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7623 1.7223 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6625 -1.0750 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 -3.5396 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4805 -0.8149 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3195 -3.6590 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 -3.8231 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5464 -4.6957 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 21 2 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
5 43 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 22 1 0 0 0 0
7 58 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
8 28 1 0 0 0 0
9 30 1 0 0 0 0
9 62 1 0 0 0 0
10 26 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 59 1 0 0 0 0
25 27 2 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
27 61 1 0 0 0 0
28 29 2 0 0 0 0
28 63 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 32 2 0 0 0 0
31 34 1 0 0 0 0
32 64 1 0 0 0 0
33 35 1 0 0 0 0
33 65 1 0 0 0 0
34 35 2 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclobutyl-2-[3-(2-piperidin-1-ylethylsulfamoylamino)phenyl]imidazo[1,2-a]pyridine-6-carboxamide
4.2 InChl
InChI=1S/C25H32N6O3S/c32-25(27-21-7-5-8-21)20-10-11-24-28-23(18-31(24)17-20)19-6-4-9-22(16-19)29-35(33,34)26-12-15-30-13-2-1-3-14-30/h4,6,9-11,16-18,21,26,29H,1-3,5,7-8,12-15H2,(H,27,32)
4.3 InChlKey
GPMTWAPXRJMXCC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)CCNS(=O)(=O)NC2=CC=CC(=C2)C3=CN4C=C(C=CC4=N3)C(=O)NC5CCC5
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
