3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
1.4691 1.3603 1.5388 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 0.5430 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7765 -1.6317 0.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 -1.4170 -0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5361 -1.4282 1.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 0.3903 -0.8661 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 -0.2333 -0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9039 1.1979 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2689 -0.3119 -1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7113 1.9109 0.3158 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4461 1.7909 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0371 -0.2564 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 -1.1503 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2166 -0.0479 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8720 -0.4505 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 1.0017 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9977 -1.2678 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 -0.5976 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2237 1.7683 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 1.1938 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9932 -1.3556 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3921 0.1702 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 2.9654 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5556 2.3394 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3950 2.2259 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9415 -0.6430 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4699 -1.3611 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 0.3480 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0557 0.6226 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 1.3271 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 1.8978 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 -2.1588 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2757 -1.0478 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9395 -1.5660 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7731 -2.2325 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 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
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 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 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
4.2 InChl
InChI=1S/C11H18FNO4/c1-11(2,3)17-10(16)13-5-7(9(14)15)4-8(12)6-13/h7-8H,4-6H2,1-3H3,(H,14,15)
4.3 InChlKey
VMVJWQZJKYIFJE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(CC(C1)F)C(=O)O
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
