3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
0.8873 5.1461 -1.2476 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 -1.4534 0.6131 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5954 -1.0845 -0.5483 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0088 -0.4903 0.8171 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 -2.3069 -0.4539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -2.4341 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 -2.1159 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 -2.4688 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4264 -0.9175 -1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2061 -1.2486 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1995 -1.4606 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2790 -0.7263 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 0.5966 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 -1.8653 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 1.8144 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 -0.0618 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2949 -2.3858 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6137 -0.5938 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5206 -1.7350 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 2.7601 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1096 1.9758 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 3.8892 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4836 3.1048 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 4.0615 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6062 -3.4253 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 -1.9354 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9874 -2.9942 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 -3.3740 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9996 -2.5391 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 0.0094 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7661 -0.8158 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1122 -1.3836 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7196 -0.3387 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 -0.7518 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -0.2663 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 0.2656 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 0.8272 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5764 0.8140 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 -3.2721 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5791 -0.1114 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4126 -2.1255 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2106 2.6518 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 1.2597 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5439 4.6360 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5195 3.2418 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
2 34 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 11 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-fluorophenyl)methyl]-N-piperidin-4-ylbenzimidazol-2-amine
4.2 InChl
InChI=1S/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)
4.3 InChlKey
SFOVDSLXFUGAIV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1NC2=NC3=CC=CC=C3N2CC4=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
