3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 0 0 0 0 0 0999 V2000
-6.0493 2.5707 0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2331 -0.6565 -0.7150 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9186 0.2220 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7730 0.5286 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 0.2855 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 0.4385 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4452 -0.0449 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2286 0.7159 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8005 0.0215 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1595 0.5571 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9496 -0.2710 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3037 0.7859 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3005 -0.2365 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6366 0.6131 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4837 -0.5534 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5050 -0.8387 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 1.6997 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1609 0.2570 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 1.5901 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6209 -1.8457 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8260 -0.5465 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -2.0789 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4143 0.1217 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4223 -2.2170 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0423 -1.1184 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7722 -0.7779 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8860 0.9313 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9037 1.5329 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -0.1794 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3285 -0.4133 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4550 1.2896 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3020 -0.5632 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3904 1.1486 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4311 0.6612 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2959 -1.0478 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 1.7344 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 0.0405 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8185 -0.7024 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9381 1.0165 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 1.2582 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 -0.4507 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9468 0.4657 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8042 -1.2574 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 1.8139 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 0.1748 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4484 0.7544 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2883 -0.9577 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3337 -1.5382 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5137 0.1763 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 2.6756 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -1.6985 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 -2.1853 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 -2.6578 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6326 -0.7779 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0281 0.4349 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8458 -1.2931 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7444 -2.9742 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9126 0.9707 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9102 -3.1875 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0129 -1.2278 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 6 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 17 2 0 0 0 0
15 21 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
24 25 2 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-2-tridecylquinolin-4-one
4.2 InChl
InChI=1S/C23H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h14-15,17-19H,3-13,16H2,1-2H3
4.3 InChlKey
DWHCRAGHDDLXEM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC1=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
