3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 67 0 0 0 0 0 0 0999 V2000
-7.2182 0.5497 -0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5419 2.1550 0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 -0.2058 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4463 -2.3283 -0.4036 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 0.4375 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9211 -1.5040 0.4946 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1632 1.9968 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2725 0.0904 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5503 2.5375 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6234 0.6919 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0476 -0.2119 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8505 2.7223 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 0.3607 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 -0.4468 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0989 -1.5625 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7074 -1.7781 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9482 -2.3545 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6467 -1.3590 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2138 -1.4467 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 -0.4482 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 -0.3037 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 -1.6527 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 -2.6693 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 -0.2400 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7572 -2.7909 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4336 0.4057 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5687 -0.3258 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8308 0.2884 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9433 1.6637 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 1.7582 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7904 2.3845 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9837 -0.4324 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2056 2.2779 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2297 0.1939 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3406 1.5465 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4834 2.2327 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7905 2.5028 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3699 -1.0012 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0135 0.3833 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8451 2.1660 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4851 3.6302 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9523 0.2609 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3610 0.4044 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5820 2.4669 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7975 3.8162 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2310 2.3664 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6976 1.3888 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0543 -2.0131 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0184 -3.3887 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 0.6706 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1470 0.6570 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 -3.5538 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8972 1.4128 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 -3.7451 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4806 -1.3838 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6825 2.3539 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8542 3.4420 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9213 -1.4906 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3156 3.3341 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1137 -0.3750 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3109 2.0334 -0.3450 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 50 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 24 1 0 0 0 0
5 53 1 0 0 0 0
6 22 1 0 0 0 0
6 24 2 0 0 0 0
7 9 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 47 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
17 49 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 51 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
25 54 1 0 0 0 0
26 27 2 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 32 2 0 0 0 0
29 31 1 0 0 0 0
29 33 2 0 0 0 0
30 31 2 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 34 1 0 0 0 0
32 58 1 0 0 0 0
33 35 1 0 0 0 0
33 59 1 0 0 0 0
34 35 2 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-methylpiperazin-1-yl)-2-(2-naphthalen-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
4.2 InChl
InChI=1S/C29H26N6/c1-34-12-14-35(15-13-34)23-9-11-25-27(18-23)33-29(31-25)22-8-10-24-26(17-22)32-28(30-24)21-7-6-19-4-2-3-5-20(19)16-21/h2-11,16-18H,12-15H2,1H3,(H,30,32)(H,31,33)
4.3 InChlKey
FJXFKDPHPUCTJZ-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=CC7=CC=CC=C7C=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
