3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 0 0 0 0 0 0999 V2000
-6.9150 0.6324 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1382 2.4219 -0.1358 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0468 -0.2737 -0.2532 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 -2.3713 0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 0.2239 0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 -1.7593 -0.3357 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5362 1.8847 0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9541 1.6884 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7325 0.8710 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4010 2.0706 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1541 1.2784 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7692 -0.1598 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5020 2.8367 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4940 0.3668 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 -0.4694 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8675 -1.4955 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4797 -1.7860 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7426 -2.3168 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 -1.4375 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 -1.5708 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 -0.6345 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 -0.4453 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7984 -1.8658 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -2.8196 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 -0.4945 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 -2.9859 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 0.1147 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7673 -0.3919 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 1.2086 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2585 1.2898 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0312 0.1958 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2217 1.7963 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6198 1.3668 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7788 3.0307 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4769 1.3508 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4108 2.5719 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2665 1.6610 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7969 -0.0219 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8920 1.2390 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3847 2.9246 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7009 1.5406 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6690 0.4211 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0715 2.0414 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4900 3.7126 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0406 3.1335 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3582 1.3889 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8435 -1.9192 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8497 -3.3403 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 0.5812 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 0.5349 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 -3.6904 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 1.2136 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 -3.9599 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6103 -1.2422 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1753 1.6190 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8039 -0.2340 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3488 2.6431 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5465 1.9307 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3847 1.4400 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8440 0.3253 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8150 3.3790 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6096 2.7822 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1446 3.8778 0.6892 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 49 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 25 1 0 0 0 0
5 52 1 0 0 0 0
6 23 1 0 0 0 0
6 25 2 0 0 0 0
7 30 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 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 26 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 54 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
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
4.2 InChl
InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)
4.3 InChlKey
VMCOQLKKSNQANE-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)N(C)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
