3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
6.3891 -2.3033 1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6490 -0.3585 0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 1.7904 0.3094 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4627 1.0056 0.0832 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 1.3774 -1.6193 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 -0.7386 1.3734 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2919 -1.3319 -0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7305 -2.4286 -0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 1.3251 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7642 2.5082 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 0.3849 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9728 1.6102 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 2.6457 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 0.5250 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 1.8646 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1400 0.9259 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8532 1.3679 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 2.0511 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 -0.8047 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 0.2179 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9718 0.4708 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1481 0.8624 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1930 -0.2704 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6755 -1.1867 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3124 -0.4824 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 -1.4658 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 -1.9672 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6429 -1.0635 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6176 -3.3860 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9808 -3.1456 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5070 0.7782 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 2.1760 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 2.8458 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0878 3.4015 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8672 0.1494 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1024 -0.5525 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 0.8121 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7444 2.2166 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2591 3.3858 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6444 3.2359 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6016 0.7493 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7031 2.4229 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 2.7689 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2639 -1.5288 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9864 1.5220 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2941 -0.9019 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6950 -0.0542 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5606 -1.9821 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5185 -1.4770 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0079 -3.3957 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5479 -3.9218 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0826 -3.9477 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8724 -2.9558 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1927 -3.6097 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7942 -2.4674 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8711 -3.9198 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 28 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 18 2 0 0 0 0
5 21 1 0 0 0 0
6 20 1 0 0 0 0
6 26 1 0 0 0 0
6 46 1 0 0 0 0
7 19 1 0 0 0 0
7 25 2 0 0 0 0
8 28 1 0 0 0 0
8 30 1 0 0 0 0
8 53 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 22 2 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
4.2 InChl
InChI=1S/C22H26N6O2/c1-3-16-11-19-20(26-21(16)29)10-15(12-24-19)14-27-6-8-28(9-7-27)17-4-5-18(25-13-17)22(30)23-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,23,30)(H,26,29)
4.3 InChlKey
WQAVGRAETZEADU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC2=C(C=C(C=N2)CN3CCN(CC3)C4=CN=C(C=C4)C(=O)NC)NC1=O
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
