3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
0.4886 -5.0116 -0.2599 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.1353 3.7367 -0.9595 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9048 -1.2050 0.6402 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 -2.0551 0.1237 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -0.0237 0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2254 -0.5595 -0.2571 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9032 -2.9569 -0.4607 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 4.0157 0.2682 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9862 3.7702 0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 -1.3587 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 -2.2026 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9104 -1.1660 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 -2.0369 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3601 -1.3378 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1234 -2.3666 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 -1.3846 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 -0.0684 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 -3.6712 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 -1.6915 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 0.4236 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 -3.9008 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3875 0.1400 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 0.8996 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 1.8447 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 2.4424 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0316 1.3161 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0114 2.0757 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8989 2.8958 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3436 2.2839 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3278 1.7804 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2221 5.3721 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5827 -1.3776 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6652 -0.1203 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4613 -1.0911 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 -2.8484 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 -2.3483 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 -0.6098 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 -2.0868 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 -3.2196 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6825 -1.5576 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 -2.1877 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 0.5458 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 -4.9114 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1680 -0.6111 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1119 0.7511 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8264 2.9455 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2874 1.4635 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2473 2.8217 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3288 1.2407 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1525 2.5007 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 1.0659 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 5.7759 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4945 5.9535 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 5.3782 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 29 1 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 15 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 19 1 0 0 0 0
6 20 2 0 0 0 0
7 19 2 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 31 1 0 0 0 0
9 25 2 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
20 24 1 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 30 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 46 1 0 0 0 0
30 49 1 0 0 0 0
30 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
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine
4.2 InChl
InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
4.3 InChlKey
AKJBLKUZXRMECW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C=C1C2=NC3=NC=C(C(=C3N2)N4CCN(CC4)CC5=CC=C(C=C5)Cl)Cl)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
