3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
1.5677 2.3246 -0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5524 -2.3423 -0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6156 -0.0102 -0.3323 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 -0.0085 0.5276 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1689 0.0011 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4876 1.2243 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 -1.2279 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 0.0071 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 1.2431 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 -1.2584 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0581 -0.0168 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1852 2.4368 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -2.4344 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 1.2299 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2731 -1.2101 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8156 0.0276 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 2.4360 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5896 -2.4220 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 -0.9148 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3309 0.8471 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 3.3915 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6960 -3.3932 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3453 1.2541 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3554 -1.2251 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5667 0.9396 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 -0.8210 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 3.3765 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 -3.3578 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4993 -0.8724 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7440 -0.0287 1.4202 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 11 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
14 17 2 0 0 0 0
14 23 1 0 0 0 0
15 18 2 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-aminoethyl)benzo[de]isoquinoline-1,3-dione
4.2 InChl
InChI=1S/C14H12N2O2/c15-7-8-16-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(16)18/h1-6H,7-8,15H2
4.3 InChlKey
SEWZPYPLFLUCCE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCN
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
