3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
-2.3080 -3.5350 -1.8811 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 1.9201 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 -0.1246 -1.4870 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6425 -1.1186 0.2627 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0275 4.0644 -0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 0.6185 0.8020 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7129 0.1407 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 -0.3995 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 0.3276 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 -0.4832 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 -0.1388 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3493 -0.7643 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -0.9435 1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5632 -1.3732 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9991 -0.2885 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4066 2.0315 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7195 3.1199 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5712 -2.2970 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 -1.2121 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4569 3.3927 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8188 -0.7208 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 -2.2164 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 0.8972 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9962 0.7904 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 -0.6243 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 -1.4278 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6249 -1.4438 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 0.4914 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6546 1.2098 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3407 3.2817 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 0.2584 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9589 -1.1488 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7776 3.9228 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7232 -0.8325 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -2.9290 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 21 2 0 0 0 0
5 17 2 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 22 2 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
4.3 InChlKey
UGFHIPBXIWJXNA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)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
