3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
2.4361 1.0474 0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2358 -1.0482 -0.5460 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3260 -1.2185 0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3361 1.2308 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3140 0.0495 0.4198 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8360 1.2820 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 -0.0673 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7546 -1.2017 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 -0.0739 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1177 2.1764 0.0188 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1642 1.1571 -1.3842 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2833 0.1865 1.5080 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3023 2.0662 -0.6359 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0086 1.5413 1.0223 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5333 -0.0506 -0.0337 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4570 -0.2465 -1.4159 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8957 -1.1120 1.4722 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1954 -2.1581 0.0862 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1187 -1.9807 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3791 0.9860 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 9 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
M ISO 8 10 2 11 2 12 2 13 2 14 2 15 2 16 2 17 2
M ISO 1 18 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,3,4,4,5,5,6,6-nonadeuteriopiperidine-2-carboxylic acid
4.2 InChl
InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/i1D2,2D2,3D2,4D2,5D
4.3 InChlKey
HXEACLLIILLPRG-UHUJFCCWSA-N
4.4 Canonical SMILES
C1CCNC(C1)C(=O)O
4.5 lsomeric SMILES
[2H]C1(C(C(NC(C1([2H])[2H])([2H])C(=O)O)([2H])[2H])([2H])[2H])[2H]
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