3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-1.9952 -0.4096 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0163 0.1337 -0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7230 0.0011 1.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -0.8255 0.2322 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7407 -1.0495 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 -0.7137 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 -0.5778 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2031 -1.2645 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 -1.1298 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3126 -0.2116 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 0.7688 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 -0.8311 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8930 1.0576 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0476 2.0683 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1726 -0.1830 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 -0.1251 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 1.0960 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1877 -0.6983 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7139 1.7524 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3943 -0.0418 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6574 1.1835 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8751 -2.1350 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8195 -1.1458 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 0.3738 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 0.5198 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1345 -0.8779 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5921 -0.9519 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -2.3609 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6381 -2.2211 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3180 -0.7276 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 -0.5787 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0942 -1.9180 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0176 0.1313 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2319 1.7006 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8687 1.5472 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 2.6255 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9344 2.7108 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 1.9383 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2214 0.1306 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9502 -0.2291 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1036 -1.2051 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7789 1.5504 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9922 -1.6512 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9185 2.7068 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1289 -0.4844 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5966 1.6947 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 10 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-phenylmethoxypiperidine-1-carboxylate
4.2 InChl
InChI=1S/C17H25NO3/c1-17(2,3)21-16(19)18-11-9-15(10-12-18)20-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
4.3 InChlKey
MWDHRTQFUAQSMK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)OCC2=CC=CC=C2
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
