3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-9.2014 -0.3477 1.6246 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 2.9592 -0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 1.2289 -1.5922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0122 0.2815 -0.2746 N 0 0 1 0 0 0 0 0 0 0 0 0
4.1532 0.5862 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2151 1.5559 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 1.0545 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 1.5012 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 -0.9523 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 0.3949 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4305 -0.0271 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 -0.7374 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9698 -0.7368 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 -0.4216 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4567 -1.0805 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8245 1.8481 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3830 0.1813 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9950 -1.7893 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 0.1445 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5544 -0.5367 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1704 -2.5410 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4365 -1.9213 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6460 0.0128 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2902 -1.2043 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1503 1.1133 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5019 -1.3272 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3621 0.9905 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0379 -0.2297 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1093 1.9523 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 0.4628 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9194 2.3284 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3663 1.8835 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5641 -1.3683 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 -1.7126 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 -0.6477 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 0.9074 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 -1.5151 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8080 -0.1125 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4603 -1.6900 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5891 -1.7249 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 -1.6361 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9700 2.2290 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 -2.3171 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5259 -0.0576 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1091 -3.6189 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3314 -2.5314 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9035 -2.0683 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 2.0673 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0305 -2.2759 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7792 1.8443 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
4.2 InChl
InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
4.3 InChlKey
RMEDXOLNCUSCGS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F
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
