3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-4.2055 -1.0349 2.5111 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9008 1.1918 -2.4863 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1579 2.9678 0.1847 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 2.0656 0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4306 0.8292 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -0.5255 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 -1.8534 -0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2397 -2.7175 -0.9463 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 -0.0623 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1498 -0.3758 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6964 -1.3695 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 1.0417 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1374 -1.1919 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1527 0.0879 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 1.8566 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 -2.5242 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9654 -1.6919 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9218 -0.3318 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7875 0.6506 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4249 -1.0186 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3094 -0.1907 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1751 0.7915 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9359 0.3710 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2873 0.3695 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6152 -1.5762 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3353 1.1964 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6631 -0.7496 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5232 0.6367 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8672 3.1576 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7487 -2.0012 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 2.1759 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0842 1.4491 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0571 2.7309 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6780 -3.3542 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 -2.7978 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9179 -0.5127 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6801 1.2271 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0163 0.4810 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3849 0.8239 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7370 -2.6550 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5879 -1.1853 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3511 1.2648 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6622 2.6759 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8597 4.2226 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9014 2.7350 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 26 1 0 0 0 0
3 29 1 0 0 0 0
4 12 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 10 2 0 0 0 0
6 17 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 35 1 0 0 0 0
8 16 1 0 0 0 0
8 17 2 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2,6-dichlorophenyl)-8-methyl-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
4.3 InChlKey
VAARYSWULJUGST-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC(=CC=C4)SC
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
