3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-1.4605 2.2711 -0.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 2.6984 1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0281 -2.1835 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 1.8404 -0.5606 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3813 -0.6933 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 -1.7524 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1640 0.5986 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 -1.2470 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 -0.4162 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 -1.2251 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6491 0.0969 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7308 1.0893 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6851 0.4947 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 -0.4556 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 -1.8010 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0545 -0.0927 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 -2.7461 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 -1.0577 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6741 -2.3866 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2088 2.8208 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 4.1468 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5685 -2.0747 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 -2.6433 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 1.3991 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4425 0.4504 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0221 0.3119 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4273 -1.3333 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2892 -0.0163 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5613 -0.4943 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9401 -1.4406 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9915 -2.1507 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 2.1448 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 0.9360 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 -3.7939 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0881 -0.7740 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4360 -3.1470 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 4.5439 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4632 4.0223 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 4.8554 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 20 2 0 0 0 0
3 8 2 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3,3-dimethyl-1-oxo-2,4-dihydroacridin-9-yl)acetamide
4.2 InChl
InChI=1S/C17H18N2O2/c1-10(20)18-16-11-6-4-5-7-12(11)19-13-8-17(2,3)9-14(21)15(13)16/h4-7H,8-9H2,1-3H3,(H,18,19,20)
4.3 InChlKey
GLCCSQAQDLYLQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=C2C(=NC3=CC=CC=C31)CC(CC2=O)(C)C
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
