3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-2.6773 -0.1224 -0.9405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 1.4644 0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2217 -2.3842 0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1522 -3.2605 -0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1216 -1.6440 0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4899 -1.7208 0.2381 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1417 1.0087 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3880 0.3495 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6760 0.7329 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9333 0.6586 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2216 -0.5920 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0387 -0.3888 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7880 -0.0389 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5650 -1.0112 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 0.1719 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6633 1.1697 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 0.8641 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 0.4821 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8817 -0.8830 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 -0.1212 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9862 0.1552 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 1.1980 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7728 1.7663 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4740 1.9792 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4246 -1.4573 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7462 -2.0999 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4300 1.4774 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1337 2.2461 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6135 0.9993 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2983 2.0013 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8849 0.3610 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8601 1.1156 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8776 0.0705 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4676 0.0993 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6222 -1.2972 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2519 -0.9693 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5729 -0.5703 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 -0.3950 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8117 1.9276 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 1.7176 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 1.5643 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0436 1.4160 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8678 -0.2375 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2976 -0.0490 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5299 -1.9119 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0442 -0.9557 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7915 -2.5942 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8535 -2.4424 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1120 2.7982 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1571 2.8062 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 2.3101 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7861 3.2753 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
5 47 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
6 48 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 25 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 26 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one
4.2 InChl
InChI=1S/C22H24N2O4/c25-21-9-5-15-3-7-17(13-19(15)23-21)27-11-1-2-12-28-18-8-4-16-6-10-22(26)24-20(16)14-18/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,23,25)(H,24,26)
4.3 InChlKey
HYDKRRWQLHXDEN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCCOC3=CC4=C(CCC(=O)N4)C=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
