3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 0 0 0 0 0 0999 V2000
9.7939 2.0094 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5939 0.5810 0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8399 2.3456 0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7138 -0.2398 -0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8768 -2.3913 0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6063 0.2925 0.1811 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 -1.6336 -0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6445 1.7170 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4172 0.7092 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0954 2.1060 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8431 1.1296 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4381 -0.2047 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2083 2.7685 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1692 0.3623 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 -0.4695 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5201 -1.5742 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1282 -1.8194 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3849 -2.3903 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0535 -1.4171 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3806 -1.5222 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 -0.5667 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 -0.4058 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 -1.7621 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9514 -2.7351 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -2.8735 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7588 -0.3907 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0576 0.2286 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1708 -0.5407 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1991 1.5963 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4265 0.0579 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4548 2.1950 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5686 1.4257 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8678 3.4119 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1608 1.4637 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1136 2.5745 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9629 1.4527 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4714 -0.2337 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0886 3.0142 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5744 1.3145 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3457 0.3065 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3954 1.3083 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7662 2.0096 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2062 3.6960 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7527 2.9823 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0459 1.4104 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4910 -2.0280 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4794 -3.4402 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3040 0.6457 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 0.5458 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 -3.5987 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 -3.8198 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5285 1.2542 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0819 -1.6078 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3538 2.2211 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2904 -0.5462 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4948 3.2608 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2848 3.9833 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5890 3.6504 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9146 3.7080 0.1952 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 48 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 52 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 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 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 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
18 47 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 49 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 50 1 0 0 0 0
25 51 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 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
4.2 InChl
InChI=1S/C26H26N6O/c1-31-11-13-32(14-12-31)19-6-10-22-24(16-19)30-26(28-22)18-5-9-21-23(15-18)29-25(27-21)17-3-7-20(33-2)8-4-17/h3-10,15-16H,11-14H2,1-2H3,(H,27,29)(H,28,30)
4.3 InChlKey
ZEEIKPHYGCYRRH-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=C(C=C6)OC
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
