3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 0 0 0 0 0 0999 V2000
-5.9709 0.4098 -0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3505 1.8961 0.5084 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 -0.1386 0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1180 -2.2342 -0.5242 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 0.7373 -0.1451 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2248 -1.1851 0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9800 1.8664 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9879 -0.1320 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3946 2.3628 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3697 0.4284 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7718 -0.2975 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6872 2.4212 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 0.3291 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 -0.4250 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8021 -1.6144 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 -1.7386 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 -2.3524 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3520 -1.2498 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0858 -1.2833 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 -0.1950 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8140 -0.1013 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 -1.3866 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7240 -2.4941 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 -2.5645 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3908 0.0978 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6519 0.7976 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7188 0.3547 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8045 1.9168 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9382 1.0310 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0239 2.5931 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0907 2.1502 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3270 2.1669 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6136 2.3499 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7221 0.1287 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0420 -1.2254 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3759 3.4593 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6925 2.0218 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6985 0.0250 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0803 0.0782 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3928 2.1025 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0707 2.0912 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6799 3.5168 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5058 1.3439 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7440 -2.0885 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 -3.3738 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 0.7387 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 0.8519 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1505 -3.4092 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6047 -3.5098 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0663 1.7227 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6206 -0.5136 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9980 2.2806 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7689 0.6867 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1442 3.4627 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0404 2.6764 -0.0737 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 46 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 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
17 45 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 47 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-methylpiperazin-1-yl)-2-(2-phenyl-3H-benzimidazol-5-yl)-1H-benzimidazole
4.2 InChl
InChI=1S/C25H24N6/c1-30-11-13-31(14-12-30)19-8-10-21-23(16-19)29-25(27-21)18-7-9-20-22(15-18)28-24(26-20)17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3,(H,26,28)(H,27,29)
4.3 InChlKey
SOUKAPYFWOYMNH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=CC=C6
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
