3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-3.4213 1.1219 -0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 -0.2975 0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9057 -1.1096 -0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 -0.3910 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3966 -1.7423 -1.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4809 -1.3924 0.3076 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7404 -2.8585 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5730 -0.8875 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 -3.0277 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 -2.4911 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -1.1983 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8683 -0.1087 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3499 2.2047 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 -0.4224 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6795 -1.2627 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 2.3412 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5768 1.8988 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6522 3.4706 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 0.3129 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4116 -0.1814 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0594 1.5196 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5649 0.5312 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2125 2.2322 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4653 1.7380 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 -0.7931 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0054 -3.1844 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 -3.5129 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4101 0.1700 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5376 -1.4296 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 -4.0855 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2250 -2.4888 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2157 -3.0863 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1961 -2.5639 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 0.1230 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3211 -1.5502 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4610 1.6043 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8527 2.2617 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1977 3.3183 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2810 1.5259 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2625 1.1640 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1741 2.8063 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 3.6657 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3030 4.3484 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3312 3.3565 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5172 -1.1221 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 1.9372 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5405 0.1460 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1354 3.1732 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3631 2.2931 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 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 14 1 0 0 0 0
4 34 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 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 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 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
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C19H25N3O2/c1-19(2,3)24-18(23)22-11-7-10-15(13-22)17-20-12-16(21-17)14-8-5-4-6-9-14/h4-6,8-9,12,15H,7,10-11,13H2,1-3H3,(H,20,21)
4.3 InChlKey
JGSCIYPSHQRISX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C2=NC=C(N2)C3=CC=CC=C3
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
