3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 24 0 0 0 0 0 0 0999 V2000
2.4239 1.8527 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2476 -2.5977 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8047 -0.3644 0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9084 0.3527 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1318 1.3638 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 -1.0460 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2824 0.7122 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0246 0.3930 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 0.9945 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 -1.4213 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 -0.2396 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 2.3592 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 1.4440 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 -1.1183 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 -1.8208 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2468 0.6798 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 1.7377 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4970 1.3222 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 -0.4503 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 0.3444 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 -1.2792 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 -0.1833 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3043 0.0354 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 -0.6161 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-ethyl-4-methylpiperidine-2,6-dione
4.2 InChl
InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)
4.3 InChlKey
ORRZGUBHBVWWOP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(CC(=O)NC(=O)C1)C
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