3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 0 0 0 0 0 0999 V2000
7.5238 0.5768 1.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 0.4661 1.8731 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4496 -0.7468 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4246 -3.3217 -0.8071 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 0.8829 -0.4114 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0003 0.2903 -0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 0.8448 -1.7645 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1429 -0.9389 1.3062 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9489 1.6645 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1490 -1.9656 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5983 -0.8980 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1849 -3.1458 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6659 -2.1024 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7160 0.4556 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4458 1.4258 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3791 2.8821 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3966 1.9035 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 -4.4721 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5387 2.0326 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9842 0.6014 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 1.8148 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6155 0.3837 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7083 0.9906 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2811 0.7646 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 0.6974 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8024 0.5969 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7722 0.3562 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2429 -0.0147 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3395 -0.0239 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9523 0.5923 -2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1583 0.2986 -1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6536 -0.3400 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8108 0.2208 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7396 -1.2000 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0198 -0.1076 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9966 -1.4649 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6663 -1.8164 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9145 -2.1662 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 -0.0723 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2682 -1.0385 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7678 -4.0493 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5050 -2.9812 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 -1.9071 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1280 -2.2355 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4533 3.0818 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1629 2.7373 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8459 3.7880 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3717 2.9799 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7925 1.4687 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4369 1.5943 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 -4.6285 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 -4.3516 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0983 -5.3876 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8681 2.6998 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6570 0.1318 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 2.3418 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -0.2624 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 1.0883 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 0.1577 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2446 -0.2116 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8427 0.8180 -3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0207 0.2776 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8025 0.9112 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8799 -1.6908 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9512 0.3067 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1188 -2.1341 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 24 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
5 58 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 26 2 0 0 0 0
8 35 2 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
20 22 2 0 0 0 0
20 55 1 0 0 0 0
21 23 2 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
25 27 2 0 0 0 0
26 30 1 0 0 0 0
27 59 1 0 0 0 0
28 29 2 0 0 0 0
28 60 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide
4.2 InChl
InChI=1S/C28H30N6O2/c1-28(2,27(36)33-16-14-32(3)15-17-33)23-7-4-21(5-8-23)26(35)31-24-19-34-18-22(6-9-25(34)30-24)20-10-12-29-13-11-20/h4-13,18-19H,14-17H2,1-3H3,(H,31,35)
4.3 InChlKey
IEFFSHLHNYVSEF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)C(=O)NC2=CN3C=C(C=CC3=N2)C4=CC=NC=C4)C(=O)N5CCN(CC5)C
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
