3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
1.5619 3.7567 -0.1808 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 1.7235 1.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 1.9463 -1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6102 -1.8464 -0.9344 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7206 -1.8917 0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8255 -0.3895 0.7869 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9283 -0.1707 -0.7674 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 0.1540 -0.2263 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 0.1163 0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0170 -1.9332 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1305 -1.9174 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0204 -0.9624 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1248 -0.8873 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1717 -0.9593 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2802 -0.7634 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5957 -0.6736 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6957 -0.6277 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7808 -1.3099 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0439 0.2385 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8827 -1.4190 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1378 0.4116 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8830 -0.1260 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9538 -0.1315 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 -1.0339 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6770 0.5143 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 -1.1708 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7667 0.6597 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 1.0860 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3865 1.0997 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 1.0295 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8505 1.1062 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 2.2737 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5952 -0.0949 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 2.2806 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 -0.0879 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5992 -1.6126 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3122 -2.9488 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4430 -2.8698 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7010 -1.7352 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8643 -0.1493 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5543 -1.4721 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6776 -1.1192 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9588 0.0036 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1636 -2.3828 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2760 -2.5463 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1653 -2.0262 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6547 0.7487 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2720 -2.2378 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7469 1.0438 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 -1.5346 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 1.2307 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -1.7955 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4105 1.4813 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -0.3524 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0904 -0.4866 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0771 -1.0306 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 3.2076 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3015 -1.0364 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 30 2 0 0 0 0
3 31 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 44 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 45 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 22 1 0 0 0 0
8 30 1 0 0 0 0
8 54 1 0 0 0 0
9 23 1 0 0 0 0
9 31 1 0 0 0 0
9 55 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
19 25 2 0 0 0 0
19 47 1 0 0 0 0
20 26 1 0 0 0 0
20 48 1 0 0 0 0
21 27 2 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 31 1 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
4.2 InChl
InChI=1S/C26H23ClN6O2/c27-22-15-18(25(34)32-19-6-1-16(2-7-19)23-28-11-12-29-23)5-10-21(22)26(35)33-20-8-3-17(4-9-20)24-30-13-14-31-24/h1-10,15H,11-14H2,(H,28,29)(H,30,31)(H,32,34)(H,33,35)
4.3 InChlKey
UJQGBYRKCZQJJS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCCN5)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
