3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
7.0058 0.1939 0.2733 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3259 4.0065 -0.8476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9445 0.5690 -0.6278 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6413 2.2037 -0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6294 0.0422 -0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3209 0.4184 1.3260 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 -0.0465 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 1.7978 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7909 0.9185 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 2.7998 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7746 -0.3733 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 2.8982 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4123 -1.3977 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 2.2726 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 1.4470 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6940 0.8801 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 2.5123 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5101 -1.0507 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9033 -2.6955 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 1.1001 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4044 1.9323 1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -0.2043 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0990 -2.0017 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4922 -3.6466 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5900 -3.2996 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7162 -1.0561 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9242 -0.8258 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6060 -2.1096 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0223 -1.6493 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7040 -2.9330 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9121 -2.7029 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8069 -0.9421 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1115 -0.3506 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2241 1.5699 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6896 2.2675 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 1.1309 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 0.4533 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7003 3.6880 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4401 3.1293 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5970 0.1569 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2121 -0.8566 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 1.2530 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6479 3.1569 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0484 -2.9794 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7299 2.1245 2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6133 -0.3109 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9536 -1.7312 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0959 -4.6571 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0485 -4.0400 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0327 -0.0084 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 -2.3249 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9632 -1.4699 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6178 -3.7554 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7668 -3.3444 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
5 46 1 0 0 0 0
6 20 1 0 0 0 0
6 22 2 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 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 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 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
13 18 1 0 0 0 0
13 19 2 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 43 1 0 0 0 0
18 23 2 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone
4.2 InChl
InChI=1S/C25H23FN4O/c26-21-9-5-4-8-20(21)17-29-12-14-30(15-13-29)25(31)19-10-11-22-23(16-19)28-24(27-22)18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,27,28)
4.3 InChlKey
UHDGSNOZRAAGIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC2=CC=CC=C2F)C(=O)C3=CC4=C(C=C3)N=C(N4)C5=CC=CC=C5
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
