3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
0.4738 -2.5914 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 0.2645 2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5725 0.8425 -0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 -0.3529 -0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 0.5627 0.9176 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 1.6700 -0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 -0.5467 -0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2728 -0.0108 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3882 0.9555 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 0.6048 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 -0.2065 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6661 -1.3946 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 -0.7745 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 0.1461 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4019 0.4628 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 1.4345 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -1.3756 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 0.8512 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3535 -0.5414 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8930 -1.6166 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8424 -0.5246 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0609 1.0591 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 1.5955 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1486 1.4084 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0328 -1.2716 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2198 0.2225 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 1.0018 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 2.5078 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3457 -2.4483 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 -0.9828 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2768 1.2548 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 2.6719 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 27 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 17 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(6-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
4.2 InChl
InChI=1S/C13H13N3O3/c14-8-1-2-9-7(5-8)6-16(13(9)19)10-3-4-11(17)15-12(10)18/h1-2,5,10H,3-4,6,14H2,(H,15,17,18)
4.3 InChlKey
WLUIQUZGNPAKRL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)N
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
