3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
0.1520 -0.1954 -2.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0676 -0.7874 2.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3325 -0.8446 0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 -1.8177 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0880 0.7293 0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7698 2.9762 0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 -0.4532 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2122 -0.4703 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 -0.5123 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 0.7373 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4897 -0.5328 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 -0.3420 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3528 -0.6407 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 -0.6199 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2520 -0.3631 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4864 0.5932 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8554 -1.6468 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1095 -0.7470 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 2.0221 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 1.7273 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 -3.1651 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 1.7246 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4755 0.5212 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 3.0908 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9037 -0.0719 -3.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3260 -0.9118 3.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8324 -1.3590 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8302 -0.8129 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 -0.7145 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8104 -0.2674 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 -2.5649 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4908 2.2073 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 1.6747 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 -3.7878 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 -3.5796 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 -3.1706 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4675 2.6679 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5341 1.3997 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9781 1.9627 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0939 0.1268 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9198 1.4611 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5280 -0.1758 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 4.1024 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 0.0365 -4.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 -0.9769 -3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5203 0.8335 -3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0533 -1.0197 4.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 -1.8170 3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 -0.0076 3.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 13 1 0 0 0 0
2 26 1 0 0 0 0
3 18 2 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 20 2 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 17 2 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
10 19 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 31 1 0 0 0 0
19 24 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
4.2 InChl
InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3
4.3 InChlKey
BJFSUDWKXGMUKA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=C(C1=O)C=NC=C2)C3=C(C=C(C(=C3)OC)CN(C)C)OC
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
