3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
2.8483 -3.2430 0.1743 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.6475 2.7117 0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5162 -0.0340 -2.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4175 -0.8080 0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 0.4756 0.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 -0.4355 -0.9504 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5388 0.6422 0.1704 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1264 0.0210 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5018 -0.8476 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -0.5178 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 0.1912 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 1.5073 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 0.8646 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1236 0.0115 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 -0.4136 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0441 -1.3676 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3885 1.4490 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 -0.8014 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 0.5945 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7732 1.7132 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7019 0.4894 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 -1.0510 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 -1.4321 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2572 -1.3518 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 1.2518 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 -0.2998 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8545 -0.8325 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5173 2.5242 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 -1.4329 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4953 1.0097 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 12 2 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 27 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
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-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
4.2 InChl
InChI=1S/C13H11BrN2O3/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,4-6H2,(H,15,17,18)
4.3 InChlKey
SCZFMUWTABGOGF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3Br
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
