3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
5.6431 -2.3962 1.1027 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9420 -1.4410 0.4257 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 0.5610 -0.4939 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 1.0847 1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 -0.8940 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3738 -2.8374 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9745 -1.4772 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 -2.7525 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 -1.3080 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0828 0.1385 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 1.9122 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6443 -0.2417 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 2.2148 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 -0.7823 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8509 2.8665 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 3.5434 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 4.1838 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2172 4.5183 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8635 -2.0120 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 -0.0441 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 -2.5128 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2330 -0.5449 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -1.7793 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 -1.2330 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6073 0.1999 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8427 -3.4581 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2351 -3.2757 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3621 -1.6823 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6664 -0.7840 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1695 -3.6347 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4721 -2.6768 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0971 -1.8998 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 -1.7290 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 0.3888 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 -1.0344 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 2.6209 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 3.8134 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3377 4.9620 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3024 5.5510 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9615 -2.6112 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 0.9110 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 -3.4781 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1498 0.0363 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 10 2 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
4.2 InChl
InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
4.3 InChlKey
CJXAEXPPLWQRFR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)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
