3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-4.9697 2.9938 -1.0946 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 1.9798 2.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 -3.9827 -0.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7886 1.5817 1.0983 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 -0.5014 -1.7240 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9224 -0.5142 -0.2292 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3042 -1.6963 -0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0114 -1.6157 -2.2982 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0967 0.8024 0.0734 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9603 0.6850 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2747 1.3652 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3476 0.2360 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 0.6305 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 1.4521 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 0.6432 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 2.6373 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 0.2284 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6845 1.1933 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 -0.6805 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6092 3.1872 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7710 2.4652 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2840 -0.8388 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 0.5599 1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 -0.8526 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 -2.1509 2.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 -2.9439 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2491 -3.2221 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1703 -3.6419 -2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0316 -0.2015 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 -0.0254 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 1.6440 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2342 2.1223 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4713 3.2243 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6006 0.6448 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 4.1787 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 0.1993 2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9091 0.0704 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1127 1.6357 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4410 -0.0114 2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 -2.3274 3.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9581 -1.8937 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5764 -1.8844 -3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 -4.2405 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0980 -3.1316 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2974 -3.0302 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1090 -4.5702 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 14 2 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 12 2 0 0 0 0
5 22 1 0 0 0 0
6 17 1 0 0 0 0
6 22 2 0 0 0 0
7 19 2 0 0 0 0
7 26 1 0 0 0 0
8 22 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 2 0 0 0 0
24 39 1 0 0 0 0
25 27 1 0 0 0 0
25 40 1 0 0 0 0
26 27 2 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
4.2 InChl
InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1
4.3 InChlKey
WSMQUUGTQYPVPD-OAHLLOKOSA-N
4.4 Canonical SMILES
CC1=C2C(=NC(=N1)N)CC(NC2=O)C3=C(C=C(C=C3)F)C4=NC(=CC=C4)OC
4.5 lsomeric SMILES
CC1=C2C(=NC(=N1)N)C[C@@H](NC2=O)C3=C(C=C(C=C3)F)C4=NC(=CC=C4)OC
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
