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
0.6239 -2.6516 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 0.0900 2.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4426 0.7575 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -0.4086 -0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4566 0.4350 0.9461 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 2.7963 -0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5333 -0.6097 -0.1652 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1363 -0.0156 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5173 0.9073 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9661 0.5622 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 -1.4497 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6400 -0.2216 -1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 -0.8213 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1323 0.0196 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2697 0.3848 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 1.4000 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 -1.4186 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3365 0.8205 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4915 -0.5763 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7481 -1.6845 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7019 -0.4841 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 1.0601 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 1.5031 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 1.4036 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 -1.2886 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 0.2481 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8815 0.8316 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 -2.4945 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2261 1.4464 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4902 -1.0019 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7405 3.3896 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0014 3.2129 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 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 11 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 16 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 12 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 13 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 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-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
4.2 InChl
InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
4.3 InChlKey
GOTYRUGSSMKFNF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N
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