3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 0 0 0 0 0 0999 V2000
0.1393 2.4961 -0.7337 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 3.8486 0.9670 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 -1.6981 0.6049 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8213 -0.4347 -0.7442 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6314 -1.0986 2.9411 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.9907 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 3.6049 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2744 2.8521 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 1.9507 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 4.4024 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 0.6657 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 0.8875 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4014 2.6143 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 1.5126 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7757 -0.4602 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 0.9437 -1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 5.9191 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 3.4909 2.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5746 -2.5238 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3319 -1.7118 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5204 -0.3951 -1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 1.3674 -1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 6.3311 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 -2.0802 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7871 -0.9134 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8617 -3.8700 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4832 -1.3280 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1284 0.4344 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4455 -2.2588 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9736 -4.3979 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 -1.8811 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7526 -3.6083 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0028 -2.2054 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5471 -2.5024 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9738 -3.1453 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5179 -3.4423 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7313 -3.7637 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2442 -1.5931 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 2.7541 -2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 1.4799 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1163 4.1761 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4835 4.1849 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5718 0.2405 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 1.3182 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1033 6.2343 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 6.4488 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 4.3130 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7661 2.9110 3.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 3.9275 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 -0.7388 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4607 2.4054 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 7.4209 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6113 5.9077 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 6.0110 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 -1.4683 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 -3.1340 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 -1.9110 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2637 -4.4909 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 -2.3751 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1415 0.7737 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0571 -1.6537 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2356 -5.4427 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6108 -4.0471 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3957 -2.2659 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1534 -3.4082 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1078 -3.9241 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4873 -4.4956 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 7 2 0 0 0 0
2 8 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 15 2 0 0 0 0
4 20 1 0 0 0 0
5 38 3 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
8 13 1 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 17 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 43 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 44 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 26 2 0 0 0 0
20 29 2 0 0 0 0
21 27 1 0 0 0 0
21 50 1 0 0 0 0
22 28 2 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
25 31 1 0 0 0 0
26 30 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 63 1 0 0 0 0
33 35 2 0 0 0 0
33 38 1 0 0 0 0
34 36 1 0 0 0 0
34 64 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
36 37 2 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
4.2 InChl
InChI=1S/C33H29N5/c1-4-9-31-36-32-22(2)18-26(33-35-28-12-7-8-13-29(28)37(33)3)19-30(32)38(31)21-23-14-16-24(17-15-23)27-11-6-5-10-25(27)20-34/h5-8,10-19H,4,9,21H2,1-3H3
4.3 InChlKey
XIEVZYAEXURSHX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C=C(C=C2C)C5=NC6=CC=CC=C6N5C
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
