3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-1.5924 0.5583 -0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8822 2.3765 0.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2685 -1.6993 -0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 -0.2437 -0.4767 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7493 -1.2325 -0.0202 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4673 -1.3029 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 0.1237 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0265 1.1321 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4592 1.2770 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 -1.5226 1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9873 0.3253 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 -0.5562 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 -0.5226 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6571 1.6856 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 -0.3987 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4353 -2.0069 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6911 -1.1748 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9992 -2.2867 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 0.1997 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2612 0.2417 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 1.7736 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 1.4767 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 -0.7757 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4306 -1.5305 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 -2.5044 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4805 -0.1614 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 -0.4742 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9292 -1.5864 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7330 1.5904 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2123 2.2271 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 2.3140 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 -1.4629 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6591 -0.3464 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 0.0605 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 2 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 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 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-methyl-5-oxopiperidine-1-carboxylate
4.2 InChl
InChI=1S/C11H19NO3/c1-8-5-9(13)7-12(6-8)10(14)15-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1
4.3 InChlKey
PIXOEWQIZRMJQU-MRVPVSSYSA-N
4.4 Canonical SMILES
CC1CC(=O)CN(C1)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)CN(C1)C(=O)OC(C)(C)C
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
