3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 0 0 0 0 0 0999 V2000
-3.6077 1.0479 -0.4298 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 1.0482 0.4293 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6444 -0.6439 0.6425 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6441 -0.6441 -0.6415 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0777 -1.0586 -0.4780 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0779 -1.0585 0.4765 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 1.2600 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 1.2603 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 0.5395 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 0.5396 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6061 0.1316 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6063 0.1317 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 0.5628 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -0.9151 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9794 -0.9152 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 2.6550 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 2.6551 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9619 0.1285 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9623 0.1287 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 3.3525 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 -2.0395 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7349 -2.0400 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6990 -0.9987 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6991 -0.9987 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0986 -2.0644 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0983 -2.0648 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 -0.5259 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7160 1.9325 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 1.9330 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1284 3.2294 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1282 3.2296 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4159 0.9630 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4166 0.9634 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 4.4387 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2781 -2.8727 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2771 -2.8734 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6866 -2.9337 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6861 -2.9343 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6211 -1.8680 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5208 -0.2910 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5213 -0.2908 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6211 -1.8682 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
1 28 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 9 2 0 0 0 0
3 14 1 0 0 0 0
4 10 2 0 0 0 0
4 15 1 0 0 0 0
5 23 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 24 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 17 2 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 27 1 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 23 2 0 0 0 0
18 32 1 0 0 0 0
19 24 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 25 2 0 0 0 0
21 35 1 0 0 0 0
22 26 2 0 0 0 0
22 36 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(6-amino-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-amine
4.2 InChl
InChI=1S/C20H16N6/c21-13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22)10-18(16)26-20/h1-10H,21-22H2,(H,23,25)(H,24,26)
4.3 InChlKey
AQEJANNNADGRSY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)C2=NC3=C(N2)C=C(C=C3)N)C4=NC5=C(N4)C=C(C=C5)N
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
