3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-1.0367 -1.8802 1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9910 -0.5151 -0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1604 -1.6258 -0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 1.6219 0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 1.1141 -0.4402 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8689 0.0832 -0.0378 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4192 1.5130 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6151 0.1412 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 2.4989 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9490 -0.7668 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1356 2.4767 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5203 -0.5821 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2177 -0.8123 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 0.8064 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 -0.9135 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 -2.4093 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6319 -0.6278 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2787 -0.1224 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 1.8923 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 1.5220 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 0.4800 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1657 -0.8480 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0320 2.2500 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 3.5109 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 -1.7869 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1837 -0.3531 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 3.1330 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 2.8496 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 -0.6353 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7215 -0.0370 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6803 0.1703 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 -1.2649 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7996 -2.2825 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9702 -1.6421 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7357 -2.9748 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4524 -2.7915 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1863 -2.6225 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8373 0.4208 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 -0.9409 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 -1.1778 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9018 -0.0981 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4448 0.9133 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2720 -0.5868 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 33 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(2-hydroxyethyl)-3-(hydroxymethyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C13H25NO4/c1-12(2,3)18-11(17)14-7-4-5-13(9-14,10-16)6-8-15/h15-16H,4-10H2,1-3H3
4.3 InChlKey
GVXVSBCHJWDURB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)(CCO)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
