3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 70 0 0 0 0 0 0 0999 V2000
0.5649 5.3068 -1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3080 1.8703 -1.4966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 3.3919 -0.8082 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 2.3765 -0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1007 2.6685 -0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5987 -0.5691 -0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3156 0.3007 -0.6631 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5954 -2.3868 -0.4668 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7049 0.4556 1.0649 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5615 -3.8690 0.8785 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 3.6654 -1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7611 3.7329 -1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 2.0555 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 2.1163 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4110 4.2407 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4285 1.5985 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 3.8416 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5883 0.3361 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 4.6474 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7000 0.1295 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 2.2875 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7327 -1.7371 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 4.2220 2.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8024 -1.0842 1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7182 1.0344 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6593 -2.6729 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 3.0207 1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8041 -2.0407 1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0945 -0.8265 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7551 -3.4703 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 -0.7066 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 -4.3818 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1205 -1.9079 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4609 -3.7237 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9013 -1.7160 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7699 -5.6249 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 -2.9033 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 -4.9658 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9456 -2.8111 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 -5.9010 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2188 4.4437 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9188 3.8327 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 1.0960 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3148 2.8196 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 4.7275 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7038 3.0059 -2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 1.3170 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 1.9634 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 5.5818 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4722 0.8834 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1706 4.8252 2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6583 -1.2840 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3250 2.6883 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8837 -2.9880 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5753 0.5417 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4491 -1.5298 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4399 -1.9773 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9259 -2.9962 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 -1.6537 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2302 -6.3581 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1263 -3.7653 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 -5.2066 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6726 -3.6009 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9369 -6.8579 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 21 2 0 0 0 0
6 18 1 0 0 0 0
6 22 2 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
7 55 1 0 0 0 0
8 26 1 0 0 0 0
8 30 1 0 0 0 0
8 56 1 0 0 0 0
9 25 2 0 0 0 0
9 31 1 0 0 0 0
10 26 2 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 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 43 1 0 0 0 0
13 44 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 27 1 0 0 0 0
22 26 1 0 0 0 0
22 28 1 0 0 0 0
23 27 2 0 0 0 0
23 51 1 0 0 0 0
24 28 2 0 0 0 0
24 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
29 33 2 0 0 0 0
30 32 1 0 0 0 0
30 34 2 0 0 0 0
31 35 2 0 0 0 0
32 36 2 0 0 0 0
33 37 1 0 0 0 0
33 57 1 0 0 0 0
34 38 1 0 0 0 0
34 58 1 0 0 0 0
35 39 1 0 0 0 0
35 59 1 0 0 0 0
36 40 1 0 0 0 0
36 60 1 0 0 0 0
37 39 2 0 0 0 0
37 61 1 0 0 0 0
38 40 2 0 0 0 0
38 62 1 0 0 0 0
39 63 1 0 0 0 0
40 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]-[6-(1H-benzimidazol-2-yl)pyridin-2-yl]methanone
4.2 InChl
InChI=1S/C30H24N8O2/c39-29(25-13-5-11-23(31-25)27-33-19-7-1-2-8-20(19)34-27)37-15-17-38(18-16-37)30(40)26-14-6-12-24(32-26)28-35-21-9-3-4-10-22(21)36-28/h1-14H,15-18H2,(H,33,34)(H,35,36)
4.3 InChlKey
MVHWZNBAQIGPOQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C(=O)C2=CC=CC(=N2)C3=NC4=CC=CC=C4N3)C(=O)C5=CC=CC(=N5)C6=NC7=CC=CC=C7N6
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
