3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-3.0736 -2.5237 0.0781 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5335 -2.1867 0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 1.8220 -0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2524 -1.1549 -0.6255 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 -0.0730 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3003 1.3121 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8837 0.2644 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0297 -0.3761 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 1.0193 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 -0.5980 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 -0.9758 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2605 -0.2866 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 2.1636 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6957 1.6411 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 -0.6050 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1649 -1.1911 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 1.5858 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4242 -0.6109 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 0.7734 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 -1.6699 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 2.8236 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -1.1915 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8800 0.4277 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 3.2393 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5444 2.3200 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9803 0.3006 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3083 -1.3303 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5296 2.6631 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3102 -1.2386 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5318 1.2210 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8366 -0.4761 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6872 -1.3065 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 13 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
10 20 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 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
7-(2-aminoethyl)-1-fluoro-10H-acridin-9-one
4.2 InChl
InChI=1S/C15H13FN2O/c16-11-2-1-3-13-14(11)15(19)10-8-9(6-7-17)4-5-12(10)18-13/h1-5,8H,6-7,17H2,(H,18,19)
4.3 InChlKey
SMTKPXKSQXDLCY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)F)C(=O)C3=C(N2)C=CC(=C3)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
