3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
5.7615 -3.2313 1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 4.1513 0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7234 -3.8037 -0.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 -1.6846 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8653 -4.2748 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 3.3081 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 -1.8055 -0.1558 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1445 0.9513 -0.3342 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 1.9499 0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4517 2.4464 0.6622 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5432 -1.4821 -0.3781 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6390 0.0861 0.7243 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 3.8675 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 4.9243 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 2.4858 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 4.6169 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6240 2.2213 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3133 0.1165 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8081 1.4102 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2082 -1.0203 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9818 -0.0580 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4631 -1.1594 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 3.1917 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4311 -1.8663 2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 -3.1709 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7570 -3.8720 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3710 -1.3788 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5534 1.5474 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8701 0.2456 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1942 -0.1597 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1473 0.7365 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7286 2.0164 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5915 -2.4299 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 -3.7432 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5226 0.3775 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 -5.5100 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 3.9854 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2735 4.0035 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 5.9162 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 4.9350 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7534 4.6137 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6168 5.4085 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 1.5996 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7497 -1.6482 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1379 -0.6559 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1788 -0.1139 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4748 -1.1935 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1769 -1.4369 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 -1.7902 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 -4.0128 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1338 -4.8636 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5933 1.2323 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 -2.1290 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0900 -0.4145 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5098 -1.7649 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4224 2.7644 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8256 -2.6162 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1053 -2.0644 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5513 -4.4543 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0666 -3.5858 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9463 -5.8711 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 -6.2544 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3336 -5.3737 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 26 1 0 0 0 0
2 23 2 0 0 0 0
3 25 2 0 0 0 0
4 27 2 0 0 0 0
5 34 1 0 0 0 0
5 36 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
7 20 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 17 2 0 0 0 0
8 21 1 0 0 0 0
9 23 1 0 0 0 0
9 28 1 0 0 0 0
9 52 1 0 0 0 0
10 28 2 0 0 0 0
10 32 1 0 0 0 0
11 30 1 0 0 0 0
11 33 1 0 0 0 0
11 55 1 0 0 0 0
12 35 3 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 35 1 0 0 0 0
32 56 1 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 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-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
4.2 InChl
InChI=1S/C24H27N7O5/c1-35-7-4-26-19-10-21(27-12-18(19)11-25)29-24(34)31-5-2-3-16-9-17(20(14-32)28-23(16)31)13-30-6-8-36-15-22(30)33/h9-10,12,14H,2-8,13,15H2,1H3,(H2,26,27,29,34)
4.3 InChlKey
ZTYSXMGILYNNJX-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCNC1=CC(=NC=C1C#N)NC(=O)N2CCCC3=CC(=C(N=C32)C=O)CN4CCOCC4=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
