3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
-6.2843 0.4261 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6481 1.9316 0.5608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3922 -0.1462 0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4532 -2.2501 -0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8865 0.6966 -0.2588 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9063 -1.2261 0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2881 1.8807 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2910 -0.0993 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7043 2.3812 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6746 0.4645 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0911 -0.2894 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9858 2.4608 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8762 0.3344 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 -0.4279 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1352 -1.6114 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 -1.7468 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9612 -2.3576 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6761 -1.2650 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 -1.3051 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8828 -0.2290 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 -0.1291 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5448 -1.4209 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3988 -2.5160 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7937 -2.5926 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0757 0.0531 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3398 0.7455 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 0.3046 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4854 1.8543 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6397 0.9725 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7082 2.5222 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7854 2.0813 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7909 0.5030 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6456 2.1679 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9060 2.3729 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0089 0.1720 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3516 -1.1930 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6802 3.4772 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0184 2.0301 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0195 0.0515 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3761 0.1271 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6819 2.1551 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3850 2.1215 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9725 3.5564 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8065 1.3532 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0833 -2.0835 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0053 -3.3830 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 0.7333 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 0.8238 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 -3.4263 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7544 1.6805 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 -3.5380 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3114 -0.5565 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6710 2.2158 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8228 3.3840 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7323 2.6115 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7508 0.9575 2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7773 -0.5867 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7466 0.7659 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
3 47 1 0 0 0 0
4 16 1 0 0 0 0
4 18 2 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
5 50 1 0 0 0 0
6 22 1 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-methylphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
4.2 InChl
InChI=1S/C26H26N6/c1-17-4-3-5-18(14-17)25-27-21-8-6-19(15-23(21)29-25)26-28-22-9-7-20(16-24(22)30-26)32-12-10-31(2)11-13-32/h3-9,14-16H,10-13H2,1-2H3,(H,27,29)(H,28,30)
4.3 InChlKey
QGOKBFIFCYHFRH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C
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
