3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
6.4181 0.3462 -0.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 -4.1581 0.3575 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 1.3875 -1.8316 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4118 4.1221 -0.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5422 1.6711 -0.5379 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 -3.2303 -0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6226 2.4533 1.9052 N 0 0 1 0 0 0 0 0 0 0 0 0
0.7494 -0.9278 -0.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 -1.8601 0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7887 -2.4087 0.5350 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7712 1.6756 0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9278 -0.0047 0.9782 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3219 -3.6677 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6752 -2.3431 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 -4.5322 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7863 2.5484 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 1.0808 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 -4.5658 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6642 3.3632 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9353 -0.0467 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 -2.1367 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 -1.2794 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5491 1.9448 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8227 1.2235 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 0.0768 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3614 3.1383 2.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 -3.1484 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 1.3308 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 -1.4580 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1405 -0.1039 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4591 0.3004 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4429 -0.6483 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0593 -1.9781 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 2.6784 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4325 4.0538 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8143 -0.2931 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0401 5.3960 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5316 -4.1735 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2761 -3.5202 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 -4.1248 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8309 -5.5453 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1017 1.9215 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1938 3.2373 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5258 0.6909 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2817 1.8745 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0476 -4.9827 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3994 -5.2261 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1754 4.1632 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0242 3.8403 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5607 -1.4397 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2327 1.2213 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1477 2.7468 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0647 2.4513 3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6766 3.4868 3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9241 4.0009 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4457 2.2675 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 -1.0922 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3372 0.5961 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 1.9512 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7782 -2.7683 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3335 2.5094 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0001 2.6638 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6657 4.8175 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9072 4.2466 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7788 5.3918 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3052 6.1807 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5551 5.5977 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 27 2 0 0 0 0
3 28 2 0 0 0 0
4 35 1 0 0 0 0
4 37 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 27 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
8 21 2 0 0 0 0
8 25 1 0 0 0 0
9 27 1 0 0 0 0
9 29 1 0 0 0 0
9 57 1 0 0 0 0
10 29 2 0 0 0 0
10 33 1 0 0 0 0
11 31 1 0 0 0 0
11 34 1 0 0 0 0
11 59 1 0 0 0 0
12 36 3 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 21 1 0 0 0 0
14 22 2 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 25 2 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
25 28 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 36 1 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
4.2 InChl
InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)
4.3 InChlKey
BHKDKKZMPODMIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(C(=O)C1)CC2=C(N=C3C(=C2)CCCN3C(=O)NC4=NC=C(C(=C4)NCCOC)C#N)C=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
