3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
6.6709 -2.3455 -2.1930 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2371 -0.8371 -1.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7087 1.2951 2.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3452 -0.1949 -0.2255 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6858 1.6491 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9901 3.8019 -0.6563 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 0.9093 -0.1687 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2725 3.4630 -1.1791 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4148 -2.3198 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1013 -3.5025 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6069 -3.4805 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 1.2538 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3712 -1.0505 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2076 -0.2494 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0113 1.1041 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6128 1.6368 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 2.0465 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 1.2113 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 3.3190 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0536 1.6731 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7916 -0.0925 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 2.9661 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 -0.8867 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 -0.3431 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 -1.1044 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 -1.3632 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8885 -1.5790 1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0928 -2.0964 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0736 -2.3126 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6759 -2.5711 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5147 -2.1940 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5202 -3.4362 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6500 -4.1578 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1510 -4.1199 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0296 -3.3753 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 1.8882 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 -0.5045 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 -0.9083 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 1.0310 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8450 1.8109 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 1.9417 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9905 4.0159 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 -0.5225 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8937 -1.8987 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1423 3.0859 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2656 4.4125 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 -1.0043 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4389 -1.3834 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5285 -2.6812 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5987 -3.1419 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 13 2 0 0 0 0
3 16 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 41 1 0 0 0 0
6 19 1 0 0 0 0
6 22 2 0 0 0 0
7 20 1 0 0 0 0
7 24 2 0 0 0 0
8 22 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-amino-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
4.2 InChl
InChI=1S/C22H20FN5O2/c23-14-3-1-2-13(8-14)18-7-6-16-17(9-25-20(24)19(16)27-18)21(29)26-15-10-28(11-15)22(30)12-4-5-12/h1-3,6-9,12,15H,4-5,10-11H2,(H2,24,25)(H,26,29)
4.3 InChlKey
FYXCIBJXJYBWPX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)N2CC(C2)NC(=O)C3=CN=C(C4=C3C=CC(=N4)C5=CC(=CC=C5)F)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
