3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
6.0168 0.9354 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 0.5887 -1.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 1.3058 -0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 0.2545 -0.2756 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 0.7113 0.7220 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7542 -1.2931 0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5258 -0.1367 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 2.0522 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 -0.5558 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 1.7067 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 1.6844 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2531 -0.2148 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 0.9331 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 0.1277 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5759 -1.0530 -1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 0.0486 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4249 -1.3149 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4911 0.7592 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5833 -0.3479 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8748 -1.5285 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6369 -1.9357 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6853 0.0360 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8785 -1.1760 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7823 -3.4082 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2352 -2.0939 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4550 2.1461 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8116 0.7365 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5965 2.8213 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4746 -4.2031 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7761 2.1153 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6143 0.2986 2.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5920 -0.4118 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7239 -0.7425 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2374 3.1299 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4954 1.8405 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 -1.6183 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 -0.4398 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7025 2.0594 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 2.2611 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1675 2.7534 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0544 1.4829 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 -1.3394 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0977 1.2216 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3706 -0.0768 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1058 -2.1708 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8900 -1.5455 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8196 -3.6183 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1752 -3.7722 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 -2.8882 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4206 -2.5338 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3262 -1.4957 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 2.7274 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7480 0.2064 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5652 3.8931 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4453 -4.0506 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 -5.2729 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1405 -3.9104 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6715 2.6341 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6943 -0.2749 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4230 1.0738 3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4089 -0.3565 3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 31 1 0 0 0 0
2 13 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
5 43 1 0 0 0 0
6 21 2 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
18 22 1 0 0 0 0
18 26 2 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
22 27 2 0 0 0 0
23 46 1 0 0 0 0
24 29 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-ethyl-3-methylquinolin-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
4.2 InChl
InChI=1S/C25H30N4O2/c1-4-20-18(2)25(19-9-5-6-10-21(19)26-20)27-24(30)17-28-13-15-29(16-14-28)22-11-7-8-12-23(22)31-3/h5-12H,4,13-17H2,1-3H3,(H,26,27,30)
4.3 InChlKey
AXANREGQYFBDDG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NC2=CC=CC=C2C(=C1C)NC(=O)CN3CCN(CC3)C4=CC=CC=C4OC
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
