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
2.1006 0.4879 -0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 0.6631 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7203 -1.3247 0.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1186 0.7007 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 -1.3281 -0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 1.0058 0.4920 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6772 -0.6436 -0.7105 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1156 -2.0050 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2606 -0.6768 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 -2.6336 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3063 -2.6638 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 0.4017 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 -0.7662 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3266 1.1345 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 0.2758 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3433 2.5015 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3656 1.2902 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3017 2.0260 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1055 1.5547 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -0.3875 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 -2.6834 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0633 -1.9239 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2525 -1.2662 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 0.3328 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 -2.0629 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 -3.6518 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0523 -3.0658 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 -3.3174 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7068 -0.5983 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3122 -0.0856 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 0.8613 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 3.1010 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2674 2.3942 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2556 3.0613 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 1.6521 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 0.3747 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 2.0154 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 2.9637 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4476 2.1853 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1654 1.7058 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 1.0878 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 1.7202 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5591 2.5164 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 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
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-8-6-7-10(9-15)11(16)14(4)18-5/h10H,6-9H2,1-5H3/t10-/m1/s1
4.3 InChlKey
NQGXVXHYGRAABB-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C(=O)N(C)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H](C1)C(=O)N(C)OC
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
