3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-2.6593 1.6697 0.9623 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8588 1.2154 -0.7936 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 -0.1512 0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 -2.6659 -0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1235 1.5429 -1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 0.0515 -0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7433 -1.2396 0.4837 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0204 -1.1626 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2019 -0.5802 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 0.7623 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 0.7067 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 -2.3744 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 0.5631 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 0.3053 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 1.7413 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -0.6174 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5537 0.2332 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 -1.4593 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8230 -0.5211 2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2810 -2.1511 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 -1.2682 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0542 -0.4576 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 0.1567 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 1.7231 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -2.1206 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2061 -3.2830 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 2.0197 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6226 1.8530 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8309 2.4972 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0471 -0.3314 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6560 -0.6034 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 -1.6561 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 1.0341 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6449 0.3025 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2423 -0.7157 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4806 -3.3942 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 36 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 5,5-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-7-11(12,13)5-4-8(14)6-15/h8,15H,4-7H2,1-3H3
4.3 InChlKey
NWCZKENXBRNRMY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(CCC1CO)(F)F
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
