3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 0 0 0 0 0 0999 V2000
4.5393 -0.4360 2.4959 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0149 2.5474 -0.7549 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4744 3.8677 0.9731 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6530 -1.7234 0.5841 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9293 -0.4601 -0.7254 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0117 -2.1406 2.3565 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 2.0161 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3437 3.6514 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4061 2.8578 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 2.0295 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5208 4.4723 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5156 2.5908 1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 0.9053 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0224 0.6544 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 1.4809 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8700 -0.4807 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7275 1.0330 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2225 5.9841 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8697 3.4449 2.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6356 -2.5575 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4195 -1.7455 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3997 -0.3125 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 1.4730 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1458 6.3943 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5817 -2.1023 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 -0.8048 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 -1.2358 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0035 0.5497 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8981 -3.9112 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5356 -2.3002 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7055 -1.7624 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0128 -4.4467 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8182 -3.6573 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9434 -2.0938 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4630 -2.3617 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9341 -3.0204 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4537 -3.2882 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6892 -3.6175 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 -1.4942 1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 2.8482 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 1.5566 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3214 4.2565 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9253 4.2668 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 0.2741 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 1.2639 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 6.2798 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 6.5315 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 4.2762 3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8715 3.8680 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8493 2.8517 3.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3963 -0.6688 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2973 2.5169 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 6.0932 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 5.9522 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 7.4823 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6288 -1.9090 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6668 -1.5064 2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 -3.1615 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1186 -2.2882 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 0.9018 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2797 -4.5321 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1676 -1.6952 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2562 -5.4975 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6779 -4.1021 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2942 -2.1178 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1279 -3.2859 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0418 -3.7532 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4605 -4.3389 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6963 -3.0010 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4346 -1.7644 3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 8 2 0 0 0 0
3 9 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 16 2 0 0 0 0
5 21 1 0 0 0 0
6 39 1 0 0 0 0
6 69 1 0 0 0 0
6 70 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 17 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 18 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 45 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 29 2 0 0 0 0
21 30 2 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 28 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 31 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 33 1 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 33 2 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 39 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
36 38 1 0 0 0 0
36 66 1 0 0 0 0
37 38 2 0 0 0 0
37 67 1 0 0 0 0
38 68 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]benzamide
4.2 InChl
InChI=1S/C33H31N5O/c1-4-9-30-36-31-21(2)18-24(33-35-27-12-7-8-13-28(27)37(33)3)19-29(31)38(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)32(34)39/h5-8,10-19H,4,9,20H2,1-3H3,(H2,34,39)
4.3 InChlKey
YAIWQMXHIQDCFT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)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
