3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-6.6821 -0.1418 0.9271 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8014 2.8728 0.6968 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9134 0.9129 1.6345 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7766 -3.0668 1.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5077 -0.9907 0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6928 -1.0966 2.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7674 -0.0567 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3198 -0.2922 -0.3132 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2086 -0.3055 0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1034 1.3142 -1.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 0.5168 -0.6647 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 2.8680 -0.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8212 -1.6216 -0.5421 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0536 -2.6295 0.6146 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4752 -2.2524 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 -3.8278 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 -3.7451 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 -2.1033 1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6092 -0.0239 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3778 0.7781 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6727 -0.0872 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7844 -0.7571 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 0.0292 -2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 -0.2358 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0984 0.5219 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 2.0698 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1139 1.3291 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 1.5808 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 2.3312 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 3.0802 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5640 1.5566 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4274 1.4725 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7442 -1.6132 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 -1.9449 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9323 -1.9943 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 -4.7905 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8672 -3.7359 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4129 -4.1325 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 -4.3087 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 -1.1130 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 -2.1303 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 -2.7467 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 -0.5760 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9190 -3.7985 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8799 -0.7010 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 -1.8218 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1578 -0.9820 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 0.6667 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7796 0.7945 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 -0.8569 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 1.5769 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0100 0.4308 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7319 2.1088 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5248 3.3625 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 4.1215 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2058 1.2100 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3434 1.7416 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6046 1.4539 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2596 2.2022 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 9 1 0 0 0 0
1 32 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 21 2 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
10 53 1 0 0 0 0
11 20 2 0 0 0 0
11 28 1 0 0 0 0
12 28 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(difluoromethyl)-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m0/s1
4.3 InChlKey
QIEKHLDZKRQLLN-YWZLYKJASA-N
4.4 Canonical SMILES
CC1(CCCC1N2C3=NC(=NC=C3C=C(C2=O)C(F)F)NC4CCN(CC4)S(=O)(=O)C)O
4.5 lsomeric SMILES
C[C@@]1(CCC[C@@H]1N2C3=NC(=NC=C3C=C(C2=O)C(F)F)NC4CCN(CC4)S(=O)(=O)C)O
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
