3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-0.8276 5.2077 0.3344 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.4623 -1.3223 0.5264 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 -1.7391 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 2.2034 -0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9132 0.7186 -1.2431 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 0.8736 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9626 1.9312 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9679 4.1287 0.9267 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 -0.7338 -0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2485 -4.0976 -0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3934 -2.8680 0.6407 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 2.1690 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1865 1.0855 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 1.9228 -1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 0.8732 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 2.8457 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3293 0.4629 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 2.1734 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5768 4.2109 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 2.8092 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7526 -0.8123 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 0.7784 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 4.7774 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 -0.4684 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5032 -1.6764 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5192 -0.4649 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8305 -1.7163 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5491 -2.8788 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 -2.8817 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2112 -1.6703 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5563 -5.3043 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6658 -4.1627 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6417 -2.8482 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4414 -3.5265 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 3.1179 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 1.3781 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6353 0.1666 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0625 1.2881 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 1.8080 -3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0363 2.8025 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2436 1.7280 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9818 -0.0021 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9476 1.3111 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 0.3008 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 0.1300 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 5.8345 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6294 0.0988 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 -1.7132 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0527 0.4657 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 -3.8040 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2616 -1.6336 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8547 -5.1080 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2613 -6.0598 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 -5.7425 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9841 -5.1948 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9138 -3.5907 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2559 -3.7823 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5839 -3.1658 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2757 -4.5132 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 27 1 0 0 0 0
2 33 1 0 0 0 0
3 21 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
6 45 1 0 0 0 0
7 20 1 0 0 0 0
7 22 2 0 0 0 0
8 20 2 0 0 0 0
8 23 1 0 0 0 0
9 21 1 0 0 0 0
9 27 1 0 0 0 0
9 47 1 0 0 0 0
10 28 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 27 2 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
19 23 2 0 0 0 0
22 24 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 29 1 0 0 0 0
25 48 1 0 0 0 0
26 30 2 0 0 0 0
26 49 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 34 2 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C23H25ClN8OS/c1-30(2)16-5-3-15(4-6-16)21-28-19-20(17(24)13-26-22(19)29-21)32-10-8-31(9-11-32)14-18(33)27-23-25-7-12-34-23/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,27,33)(H,26,28,29)
4.3 InChlKey
QYKHWEFPFAGNEV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C2=NC3=NC=C(C(=C3N2)N4CCN(CC4)CC(=O)NC5=NC=CS5)Cl
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
