3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
0.9393 2.9167 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 -0.8862 0.2786 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3520 0.2314 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8311 0.0201 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 -0.7049 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4229 0.5975 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 -0.0867 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 1.4989 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5244 1.7678 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 -2.2707 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 -1.7727 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 0.8211 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 -0.3217 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 -1.5526 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6653 -0.2578 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 -0.8279 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 0.8791 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4358 0.8303 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1642 -0.9116 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5753 2.3542 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 -2.7482 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6690 -2.8489 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 -2.3752 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 -2.8080 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1970 1.8273 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5012 0.5015 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2254 -1.2521 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5734 -0.3954 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8478 -2.3988 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7275 -0.0895 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-2-propylquinolin-4-one
4.2 InChl
InChI=1S/C13H15NO/c1-3-6-10-9-13(15)11-7-4-5-8-12(11)14(10)2/h4-5,7-9H,3,6H2,1-2H3
4.3 InChlKey
HHCLDHNLTJDYEN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=CC(=O)C2=CC=CC=C2N1C
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
