3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-7.8531 -0.2472 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9227 2.3572 -0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0522 -0.2387 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5236 0.0568 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 -0.3458 0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7080 -1.0327 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8423 0.8822 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1154 -1.4122 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2429 0.4008 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6554 -0.1651 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 -1.3281 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0230 1.0720 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 -0.0183 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 -1.2543 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 1.1461 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 1.1926 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 0.9498 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4407 0.3779 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4600 -0.6307 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 2.0038 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0108 1.7070 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8057 0.0444 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8878 -1.9508 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2053 -1.2841 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2449 -2.2827 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1545 -1.9483 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7590 -0.4277 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9160 1.6602 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3784 1.3150 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6485 -1.9011 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0919 -2.1118 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2202 -0.2878 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8703 1.2534 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 -2.2998 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5847 1.9955 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 -2.1656 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2162 2.1378 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9992 -0.8391 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 3.0352 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7304 2.5182 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5657 0.8186 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1550 -2.7515 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2608 -1.5379 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5477 -3.3219 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 16 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 17 2 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 15 2 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-morpholin-4-ylphenyl)quinoline-2-carboxamide
4.2 InChl
InChI=1S/C20H19N3O2/c24-20(19-10-5-15-3-1-2-4-18(15)22-19)21-16-6-8-17(9-7-16)23-11-13-25-14-12-23/h1-10H,11-14H2,(H,21,24)
4.3 InChlKey
DLPXDCIRVDWTMX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=CC=C(C=C2)NC(=O)C3=NC4=CC=CC=C4C=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
