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
2.1585 -0.4613 2.6295 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4154 2.6805 -0.2841 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 3.1563 -0.8612 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5623 -0.1108 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 -3.2495 -0.5855 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 -5.2374 0.2384 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 -0.9003 0.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6503 -2.0717 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 -0.0069 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9971 0.6256 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 0.2411 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 0.5763 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 1.4353 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5528 -3.3664 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2350 -4.3966 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6838 1.0721 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2714 1.4072 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0364 1.6551 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8680 -4.6014 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0929 2.5941 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4483 1.0059 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 3.3235 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5927 1.7353 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4872 2.8941 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4402 -1.3551 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 -1.7964 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6647 -2.4811 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2117 1.2860 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 -0.0708 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5671 0.4002 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1505 -2.5903 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2735 -4.5616 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 1.2669 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 1.8562 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8426 -5.0645 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5500 0.1039 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 4.2285 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5660 1.4007 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3782 3.4618 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 18 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 15 2 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 30 1 0 0 0 0
13 20 1 0 0 0 0
13 21 2 0 0 0 0
14 19 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[(2-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
4.2 InChl
InChI=1S/C18H15Cl3N2O/c19-14-5-6-15(17(21)9-14)18(10-23-8-7-22-12-23)24-11-13-3-1-2-4-16(13)20/h1-9,12,18H,10-11H2
4.3 InChlKey
LKJDYMPBWWAXQC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)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
