3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
5.4510 -1.4855 0.4878 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6746 0.1413 -1.6216 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 0.9139 -3.3841 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 -0.0023 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 -0.4008 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3396 -0.9708 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2903 1.4484 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5104 -1.1641 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0429 0.0751 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -0.5069 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 1.4905 1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 -2.3402 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1008 2.4579 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 -0.6257 -2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 1.0431 -2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7510 -0.1250 -3.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8544 -1.5087 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3868 -0.2696 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4848 -1.4125 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 2.7501 2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0205 -3.2459 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 3.7175 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7926 -1.0614 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2236 -2.7819 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2216 3.8634 1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 -1.4725 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 0.7290 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8246 0.5416 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 0.6385 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 -2.7491 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4335 2.3988 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 -1.4656 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1024 1.7473 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6257 -0.4689 -4.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1588 -2.1146 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 0.0944 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 -1.0529 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 2.8615 3.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 -4.3130 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 4.5834 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9601 -3.4874 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1873 4.8431 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 18 2 0 0 0 0
9 27 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 20 1 0 0 0 0
11 29 1 0 0 0 0
12 21 2 0 0 0 0
12 30 1 0 0 0 0
13 22 2 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 23 2 0 0 0 0
17 35 1 0 0 0 0
18 23 1 0 0 0 0
18 36 1 0 0 0 0
19 24 2 0 0 0 0
19 37 1 0 0 0 0
20 25 2 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-chlorophenyl)-diphenylmethyl]imidazole
4.2 InChl
InChI=1S/C22H17ClN2/c23-21-13-11-20(12-14-21)22(25-16-15-24-17-25,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-17H
4.3 InChlKey
BLNLHAFFGFCSRK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)Cl)N4C=CN=C4
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
