3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
5.2057 1.5848 1.6783 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8263 -2.7208 0.5645 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9134 1.3904 1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8980 -3.7070 -1.4676 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4104 1.4724 -0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7892 1.8584 -2.5863 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9052 -0.3284 0.9637 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 1.1513 -1.4759 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0610 0.3997 -0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 -0.2897 2.0541 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7917 -0.1368 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2388 -0.0126 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6541 -1.3283 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5536 1.3666 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 -2.6701 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5492 -0.0616 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7311 0.6593 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0793 0.4602 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 -0.0178 1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5021 0.7432 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 1.4346 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 1.2020 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0069 1.3535 -2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 0.4306 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1642 0.4990 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 -0.7022 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0313 -0.5656 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0892 -1.7667 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9940 -1.6983 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5365 0.7819 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4712 -0.7698 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9373 -0.1966 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 -1.3972 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2830 -1.1596 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2714 -0.7184 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4069 2.1451 0.1466 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9228 1.5864 1.7688 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0694 -2.6737 -0.1635 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3796 -2.9095 0.3397 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0142 -0.2033 2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 0.5803 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7802 2.0838 -2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 0.3996 -2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4497 1.7301 -3.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0867 2.2778 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1446 -4.5385 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 -0.7678 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7355 -0.5125 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0617 -2.6479 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 29 1 0 0 0 0
3 14 1 0 0 0 0
3 45 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 21 2 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
9 16 1 0 0 0 0
9 17 2 0 0 0 0
10 16 2 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 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 29 1 0 0 0 0
28 49 1 0 0 0 0
M ISO 4 36 2 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
6-(2,4-difluorophenoxy)-8-methyl-2-[(1,1,5,5-tetradeuterio-1,5-dihydroxypentan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)/i6D2,7D2
4.3 InChlKey
JYYLVUFNAHSSFE-KXGHAPEVSA-N
4.4 Canonical SMILES
CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC(CCO)CCO
4.5 lsomeric SMILES
[2H]C([2H])(CC(CC([2H])([2H])O)NC1=NC=C2C=C(C(=O)N(C2=N1)C)OC3=C(C=C(C=C3)F)F)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
