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
6.7519 -0.1200 0.8637 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.3448 -1.0093 -0.0089 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7700 -3.0103 0.6225 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9599 2.2023 -1.7884 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4595 0.8860 0.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8473 0.5036 2.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7710 0.0621 -0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3093 0.3196 0.3179 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2274 0.2648 0.1807 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 -1.0171 -1.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1057 -0.3526 -0.3898 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 -2.6514 -0.9260 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8091 1.6621 0.4257 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9825 2.5025 -0.8472 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5116 2.4704 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7713 3.9186 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4633 3.9282 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3420 2.3566 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 0.3360 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 -0.6857 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6433 0.0393 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 0.6800 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 0.5031 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0489 -0.0347 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0246 -0.1958 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 -1.9901 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0879 -1.3875 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 -1.3585 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2227 -2.3286 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9215 -2.9360 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5179 -1.6955 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5212 -1.8622 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 1.6308 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8915 2.3795 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 2.2948 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 4.6946 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 4.1231 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4835 4.3150 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9404 4.5728 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4822 1.3451 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3971 3.0229 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1804 2.6065 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 1.0333 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0292 2.8401 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 0.4539 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9822 1.7632 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 1.5752 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6352 0.1303 -2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 -1.1128 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2298 0.3202 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 -1.2817 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8959 0.0591 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 -1.7789 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 -3.3662 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1903 -3.9817 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7594 -1.4442 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4665 -2.2621 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7476 -2.0427 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2916 -2.3498 0.1573 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-[(1R,2R)-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-/m1/s1
4.3 InChlKey
QIEKHLDZKRQLLN-FOIQADDNSA-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
