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
1.9097 1.8204 1.3842 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 -0.6041 -0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0834 -2.0982 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 1.6765 -0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2003 0.5702 -0.5919 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 -0.7680 0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0564 0.4804 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9248 -0.6793 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2546 1.7578 0.0664 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9785 1.7976 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9702 -2.0367 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 0.6325 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1276 -0.6264 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2922 0.0011 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9056 0.1626 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 -2.0866 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 -0.7966 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 0.4923 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8945 0.4597 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2864 -1.5495 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1905 -0.6828 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8719 2.6366 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 1.8840 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 2.6672 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 -2.0395 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -2.9269 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 -2.9125 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2319 1.0921 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5309 -0.3746 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2761 -0.2455 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9749 -0.0733 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5639 -0.0877 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8411 1.2486 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 -2.1869 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4130 -2.5526 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9837 -2.6653 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 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 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C11H20FNO3/c1-11(2,3)16-10(15)13-5-8(7-14)4-9(12)6-13/h8-9,14H,4-7H2,1-3H3
4.3 InChlKey
ADBCBWSBSVSRHK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(CC(C1)F)CO
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
