3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
2.7433 1.3683 -2.3999 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8249 1.4872 2.3489 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.3597 0.3772 0.3777 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 -4.0335 2.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 -4.7782 -1.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 4.0643 -0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 1.7339 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3736 -2.9497 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 -0.6523 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4181 -1.4443 0.0739 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 0.9201 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 0.6318 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8140 -0.1582 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 -3.2865 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 -0.0194 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0897 -1.6168 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 2.2875 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7516 1.4346 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9109 3.0686 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3742 -3.1630 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9053 -4.7070 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0141 0.0559 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5580 3.2984 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 0.0391 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4005 0.1897 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 1.2599 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 1.3208 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3771 -0.0041 -2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2697 0.1728 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0283 0.2482 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7726 0.9695 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 1.0304 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4755 0.8548 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 -2.6151 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 -3.6741 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 2.5045 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 -2.1440 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 -3.4470 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4043 -5.4492 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 -4.9872 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 4.3262 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3078 -0.0183 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0077 0.2505 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7172 0.8553 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 -0.9301 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1241 0.0137 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7589 0.2185 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2871 0.8327 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3611 0.9407 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5376 0.6285 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1140 -3.9362 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 -4.5271 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 30 1 0 0 0 0
4 20 1 0 0 0 0
4 51 1 0 0 0 0
5 21 1 0 0 0 0
5 52 1 0 0 0 0
6 19 2 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
13 15 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 34 1 0 0 0 0
15 22 2 0 0 0 0
15 24 1 0 0 0 0
17 23 2 0 0 0 0
17 36 1 0 0 0 0
18 26 2 0 0 0 0
18 27 1 0 0 0 0
19 23 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
23 41 1 0 0 0 0
24 29 2 0 0 0 0
24 42 1 0 0 0 0
25 30 2 0 0 0 0
25 43 1 0 0 0 0
26 31 1 0 0 0 0
27 32 2 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
29 30 1 0 0 0 0
29 47 1 0 0 0 0
31 33 2 0 0 0 0
31 48 1 0 0 0 0
32 33 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)
4.3 InChlKey
ORVNHOYNEHYKJG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)F)C2=C3C=CC(=O)N(C3=NC(=N2)NC(CO)CO)C4=C(C=CC=C4F)F
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
