3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-0.6647 -1.7087 -1.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6706 -0.2291 0.6942 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7504 -1.5704 -2.2784 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1267 0.5673 -1.8529 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5119 0.5058 2.7858 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 -1.1623 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9155 -0.2225 -0.8054 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3258 -0.8380 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3524 -1.0928 -2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 -1.7028 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5656 -1.9482 -3.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3657 -0.5591 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2850 -1.3162 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 0.8342 1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1927 -0.8318 2.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1868 2.1540 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 -2.6411 1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 0.5183 -2.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 -1.7072 3.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3605 -3.4986 2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4619 -3.0420 3.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5360 2.5072 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2177 3.0740 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5491 0.3429 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 3.7804 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 4.3472 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9468 4.7004 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 -0.9380 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 1.4613 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0703 -1.1007 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2739 1.2987 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7131 0.0178 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 -2.2026 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2089 0.8020 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 0.2173 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -1.0025 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 -1.4391 -3.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 -0.0524 -2.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 -1.3948 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3189 -2.7541 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 -3.0108 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 -1.8190 -4.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5298 -2.1729 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 1.4759 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0856 -3.0210 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 -0.2960 -3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4804 1.4525 -3.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2699 -1.3621 4.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 -4.5401 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7579 -3.7323 4.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3033 1.8049 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 2.8137 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9664 4.0560 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1571 5.0634 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2426 5.6918 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 -1.8183 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8575 2.4644 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 -2.0981 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7740 2.1695 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 -0.1088 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 43 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
4 44 1 0 0 0 0
5 14 2 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
15 19 2 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 26 2 0 0 0 0
23 52 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylacetamide
4.2 InChl
InChI=1S/C27H28N4O/c32-27(29-19-20-9-3-1-4-10-20)25(21-15-17-28-18-16-21)31-24-14-8-7-13-23(24)30-26(31)22-11-5-2-6-12-22/h1-14,21,25,28H,15-19H2,(H,29,32)
4.3 InChlKey
OKUGNQKQWKEWJI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1C(C(=O)NCC2=CC=CC=C2)N3C4=CC=CC=C4N=C3C5=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
