3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 0 0 0 0 0 0999 V2000
-7.0752 0.6391 0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2912 2.4407 0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 -0.2585 -0.2336 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4093 -2.4162 0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1184 0.1759 0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 -1.7539 -0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3869 1.7774 0.4905 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1047 1.7922 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8987 0.7595 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5483 2.2109 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3166 1.2103 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9330 -0.1672 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6517 2.8918 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6541 0.3830 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 -0.4690 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0386 -1.5410 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6509 -1.8231 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9175 -2.3774 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 -1.4505 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1367 -1.5776 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -0.6619 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6760 -0.4801 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 -1.8600 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 -0.5217 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 -2.7927 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5686 0.0737 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -2.9522 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1653 0.7305 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2434 -0.0159 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1054 1.2054 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4326 1.2958 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5109 0.5495 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4753 0.8458 -2.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0935 1.6886 1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0193 2.4489 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6233 1.5479 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5603 2.6329 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4334 1.4829 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9699 -0.1923 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0393 1.4383 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5250 3.1298 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8677 1.3814 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8318 0.4053 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2211 2.1526 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6327 3.8294 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1944 3.0980 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5127 1.4333 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0175 -1.9817 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0302 -3.4300 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7837 0.6245 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 0.4724 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 -3.6415 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 1.1381 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2181 -3.9000 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7947 -0.5246 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8683 1.8002 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9929 0.4517 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5510 1.4245 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0978 1.3548 -3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2430 -0.1459 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0700 2.1835 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2859 0.6451 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5339 2.1818 2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0099 2.8340 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4297 3.3118 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1694 1.7630 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
3 50 1 0 0 0 0
4 17 1 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
5 53 1 0 0 0 0
6 23 1 0 0 0 0
6 24 2 0 0 0 0
7 30 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 47 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
28 33 1 0 0 0 0
29 32 2 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N,3-trimethyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
4.2 InChl
InChI=1S/C28H31N7/c1-18-15-20(33(2)3)6-8-22(18)28-30-23-9-5-19(16-25(23)32-28)27-29-24-10-7-21(17-26(24)31-27)35-13-11-34(4)12-14-35/h5-10,15-17H,11-14H2,1-4H3,(H,29,31)(H,30,32)
4.3 InChlKey
ADKLMOJIJGHCCD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)N(C)C)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
