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
3.4331 -0.4471 -2.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 0.5550 -0.3411 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 -1.0168 0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 -2.6158 0.7260 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8104 0.7254 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1967 0.1797 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3185 0.5294 2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3085 0.7594 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 1.1105 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0521 -0.0588 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 -0.2402 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9856 -0.5569 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2674 -1.4176 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0841 -1.5725 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 0.7621 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6191 0.6246 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4170 -0.3602 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9787 -2.2497 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 1.0285 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5888 -1.1024 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6842 1.6854 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8177 -0.4457 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8654 0.9482 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7358 3.1757 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 0.2251 2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 1.7940 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2473 0.4084 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0972 -0.9130 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 -0.5429 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0472 1.0029 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4711 1.8393 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5644 0.3015 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4190 0.9215 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6039 2.1979 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9887 -2.1963 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 1.6641 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3112 1.3951 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 -2.8416 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 1.6401 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -2.1881 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7374 -1.0193 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8295 1.4474 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8927 3.6040 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6509 3.5503 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 3.5381 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-(3-methylphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
4.2 InChl
InChI=1S/C20H21N3O/c1-15-6-5-7-17(12-15)23-14-21-18-13-16(8-9-19(18)23)20(24)22-10-3-2-4-11-22/h5-9,12-14H,2-4,10-11H2,1H3
4.3 InChlKey
YQNOQZALLOQMPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)N2C=NC3=C2C=CC(=C3)C(=O)N4CCCCC4
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
