3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
1.2956 0.1292 -1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0868 -2.3361 -0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7392 -0.5121 0.7101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 2.7472 0.6293 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8795 -0.4535 -0.7649 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0788 -1.0775 1.1968 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 0.5737 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 1.5056 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4309 0.9727 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3452 -0.7141 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 -1.0845 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9938 1.1086 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4667 -0.1717 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 2.2514 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 3.0929 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4802 -0.1773 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4973 -0.5057 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6876 -0.1656 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7041 -0.8081 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 -3.3493 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7634 -0.2577 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 -0.7681 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 -1.4388 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 1.8108 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 2.5984 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 4.1051 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5840 -0.5481 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 0.0844 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -1.0678 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 -4.2867 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3961 -3.0936 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8111 -3.4884 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7169 -0.5879 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5755 -0.8171 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8284 0.8133 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0573 -1.7008 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9175 -1.0527 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 8 2 0 0 0 0
4 15 1 0 0 0 0
5 18 1 0 0 0 0
5 22 2 0 0 0 0
6 22 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 22 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(6,7-dimethoxyquinolin-4-yl)oxypyridin-2-amine
4.2 InChl
InChI=1S/C16H15N3O3/c1-20-14-7-11-12(8-15(14)21-2)18-6-5-13(11)22-10-3-4-16(17)19-9-10/h3-9H,1-2H3,(H2,17,19)
4.3 InChlKey
NBFPSAKAPKBKNF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1OC)OC3=CN=C(C=C3)N
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
