3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 0 0 0 0 0 0999 V2000
9.4948 1.6389 0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9219 0.6859 0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1184 2.5104 0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0633 -0.2586 -0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2919 -2.4255 0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2641 0.1044 0.2639 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1324 -1.8181 -0.4361 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9305 1.8614 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7549 0.7854 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3668 2.3033 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1645 1.2609 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7892 -0.1344 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4711 2.9839 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5022 0.4075 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4098 -0.4584 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9128 -1.5142 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5268 -1.8185 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8016 -2.3647 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 -1.4622 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0065 -1.6023 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1917 -0.7159 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 -0.5220 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 -1.9098 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5350 -2.8129 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 -2.9848 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 -0.5987 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7144 -0.0212 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8020 -0.8353 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8963 1.3506 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0725 -0.2773 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1669 1.9088 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2550 1.0948 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7835 2.8015 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2664 2.8372 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4433 1.6355 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3810 2.6845 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2879 1.4864 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8415 -0.1786 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8607 1.5516 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3279 3.2364 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7221 1.4150 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6836 0.4754 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4367 3.9350 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0198 3.1730 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0434 2.2656 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3471 1.4615 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8980 -1.9483 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9281 -3.4216 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6262 0.6256 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4285 0.4263 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 -3.6483 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3304 -3.9288 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2094 1.0541 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6815 -1.9066 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0713 2.0118 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9164 -0.9162 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2613 2.9841 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2529 2.7940 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4996 3.6934 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5258 3.7236 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8486 2.8445 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5683 1.9443 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
4 49 1 0 0 0 0
5 17 1 0 0 0 0
5 19 2 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
6 53 1 0 0 0 0
7 23 1 0 0 0 0
7 26 2 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
4.2 InChl
InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)
4.3 InChlKey
PRDFBSVERLRRMY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)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
