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
-3.5893 1.8821 -0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 0.5268 0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 1.9202 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 2.3799 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 -0.3988 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1278 0.0254 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4494 1.4689 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6710 0.2493 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5649 -1.7887 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1841 -0.8901 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 0.2698 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4154 -0.0523 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 -2.7051 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9229 -2.2560 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6945 -0.0040 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 -0.3258 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4200 -0.3016 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1108 2.0113 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 2.5963 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5555 3.3974 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2451 2.3786 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 -2.1863 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -0.5565 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 0.4936 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9297 -0.0741 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4084 -3.7709 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7385 -2.9683 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1922 0.0132 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3456 -0.5577 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4828 -0.5150 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-phenyl-2,3-dihydroquinolin-4-one
4.2 InChl
InChI=1S/C15H13NO/c17-15-10-11-16(12-6-2-1-3-7-12)14-9-5-4-8-13(14)15/h1-9H,10-11H2
4.3 InChlKey
DBUVJCMIFADARZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(C2=CC=CC=C2C1=O)C3=CC=CC=C3
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
