3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
4.4533 1.5902 0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 5.1168 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2313 -1.9131 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 -0.4662 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3225 -3.0745 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7160 2.7034 -0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 -1.8607 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2115 -0.5653 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 -3.2387 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 0.7897 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 -3.9289 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 -0.7881 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3391 0.5670 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 0.4221 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0190 0.5229 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0429 0.4293 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 0.5001 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9787 -3.7166 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 -5.3850 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 1.6106 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4220 0.2224 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3782 0.2931 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3520 0.4981 -2.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2605 0.6455 2.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0896 0.1543 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 3.9907 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 4.8808 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5747 1.3710 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5498 1.4217 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6802 -1.3346 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1205 -0.9433 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5876 1.5163 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0268 -4.8100 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5156 -3.3797 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 -3.3466 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 -5.8550 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 -5.8267 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1154 -5.6287 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9920 0.1133 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9143 0.2387 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0297 0.2341 -3.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 1.5132 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5167 -0.2078 -2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 0.4290 3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4222 -0.0560 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8956 1.6704 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1635 -0.0063 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8109 2.6175 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4377 3.8446 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9613 4.4450 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4192 4.4228 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 5.8464 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2462 4.2525 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 27 1 0 0 0 0
2 53 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 20 1 0 0 0 0
6 26 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
8 15 2 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 19 1 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
17 22 2 0 0 0 0
17 24 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 25 2 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2,6-dimethylphenyl)methylamino]-N-(2-hydroxyethyl)-2,3-dimethylimidazo[1,2-a]pyridine-6-carboxamide
4.2 InChl
InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27)
4.3 InChlKey
GHVIMBCFLRTFHI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)CNC2=CC(=CN3C2=NC(=C3C)C)C(=O)NCCO
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
