3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-2.2210 -0.9694 -2.7301 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9585 1.3636 0.3615 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 0.5197 -2.0282 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 3.0424 1.2849 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 -0.2224 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9391 -3.0521 0.6416 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 -4.4332 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5507 -1.1962 -0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3602 -2.4070 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 -0.5635 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 0.8771 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 -0.4205 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3344 -0.1108 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 1.8654 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0623 -2.7394 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2293 -4.0678 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 0.1755 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 0.4850 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4107 0.6283 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0126 -3.6094 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7351 1.7651 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1759 2.8823 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 2.6841 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 3.8011 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 3.7021 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3178 -1.5561 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4318 -2.1172 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1249 -3.1706 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5722 1.3806 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5262 0.5309 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7073 -0.1994 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0993 -1.9587 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5005 -4.5017 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6202 0.2881 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 0.8362 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -3.6834 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7222 2.6208 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9594 4.6005 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2092 4.4176 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 19 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole
4.2 InChl
InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2
4.3 InChlKey
MPIPASJGOJYODL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)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
