3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.5166 -2.5743 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 1.9371 0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1816 -0.3377 0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8139 -0.5874 -0.4067 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4675 -2.6042 -0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 0.3778 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 -0.9805 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5837 -0.7119 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5348 1.3894 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 -1.3813 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8515 0.7393 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 1.0359 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4137 -0.2287 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 -1.9695 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 2.7386 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8261 -0.2631 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4761 -1.6081 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1997 2.0951 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2290 3.0871 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3355 -0.0094 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 -0.1442 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 -0.2358 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6958 -1.7939 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 -0.7108 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 0.8494 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8896 -3.0231 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 3.5318 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8673 0.0089 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2331 2.3918 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5108 4.1334 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 -0.5273 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1249 1.0630 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4240 -0.1372 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6065 0.9459 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2438 -0.5923 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6558 -0.4713 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2150 -3.5810 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -2.3426 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 17 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
4.2 InChl
InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3
4.3 InChlKey
UPALIKSFLSVKIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)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
