3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
1.9287 1.0738 0.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 0.5433 -1.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2074 -1.1410 0.1153 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 -1.2158 1.2039 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9210 -0.5734 -0.5805 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1769 -2.3092 0.9172 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5344 -3.4612 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4717 -1.5631 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4374 -3.0353 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6438 -2.2338 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 -1.3494 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 0.1898 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 -0.2922 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 2.4632 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1239 0.0937 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3560 2.7604 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5821 2.7624 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 3.2619 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1325 0.2229 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 1.0494 -1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6457 1.1732 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9218 1.5804 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 -2.7907 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 -4.2421 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 -3.9179 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 -2.2290 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2408 -0.7112 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 -2.4227 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 -3.9191 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2029 -1.8522 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 -2.8678 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3126 -1.7080 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 3.8409 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 2.2871 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8799 2.4367 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 3.8436 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 2.4281 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 2.2966 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 4.3413 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 3.0124 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 3.0136 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6925 -0.0948 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0998 1.3728 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 1.6024 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3469 2.3210 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 11 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 11 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 20 2 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-6-7-12(11-20)15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,19)
4.3 InChlKey
NQJXCURWALTMNK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C2=NC3=CC=CC=C3N2
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
