3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 27 0 1 0 0 0 0 0999 V2000
2.3767 0.4959 1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 -1.3515 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 -0.2842 0.1596 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6274 1.0225 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 1.4367 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 -0.7261 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0039 0.2872 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4767 -0.9921 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2778 0.2965 -0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6240 -0.1849 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0890 -0.1243 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6398 0.9086 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 1.8451 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3617 2.3125 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9661 1.7281 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 -0.9047 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4524 -1.6827 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9664 0.5594 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 0.1125 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 -0.8775 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 -1.8111 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8413 -2.2100 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 1.2631 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 -1.1292 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 -0.3271 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4078 0.5417 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5948 -0.3586 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 27 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 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 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2R)-piperidin-2-yl]propan-2-ol
4.2 InChl
InChI=1S/C8H17NO/c1-7(10)6-8-4-2-3-5-9-8/h7-10H,2-6H2,1H3/t7-,8+/m0/s1
4.3 InChlKey
GFKFBLJVPWRDEL-JGVFFNPUSA-N
4.4 Canonical SMILES
C[C@@H](C[C@H]1CCCCN1)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
