3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-4.7199 -0.8538 -2.7665 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9803 0.1232 2.6189 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9463 -2.3731 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8373 -0.9104 0.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1669 -0.8880 0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 0.7104 0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 2.2732 -0.1265 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 3.0240 -0.4131 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4872 -2.4561 -1.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 0.4431 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4983 -0.1182 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 1.4338 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 -1.2290 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0581 1.1320 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9486 -0.3823 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 -1.9106 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1458 2.7119 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 1.9898 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 -0.7234 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7003 -0.2931 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4983 1.4679 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9579 -0.9720 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0727 -0.5418 1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 1.7882 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 0.3452 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7014 -0.8814 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7432 -0.1317 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8391 0.9893 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5259 -0.4538 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8052 -0.9815 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5005 -2.3317 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 1.9520 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3952 -1.6503 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 -1.9692 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 -2.8934 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8062 3.5497 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 3.2180 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4642 -1.2380 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6677 -0.4757 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8071 2.6620 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 0.0823 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7700 -1.0751 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7734 1.2911 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4479 -1.3204 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3332 -0.8902 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5326 -0.1715 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9873 -2.4503 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7619 -3.1379 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0282 -2.3836 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9064 -3.3845 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 13 2 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 10 2 0 0 0 0
6 18 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 37 1 0 0 0 0
8 17 1 0 0 0 0
8 18 2 0 0 0 0
9 31 1 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
23 26 1 0 0 0 0
23 39 1 0 0 0 0
24 28 1 0 0 0 0
24 40 1 0 0 0 0
25 29 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
30 31 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2-aminoethoxy)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C22H19Cl2N5O2/c1-29-20-13(11-16(21(29)30)19-17(23)3-2-4-18(19)24)12-26-22(28-20)27-14-5-7-15(8-6-14)31-10-9-25/h2-8,11-12H,9-10,25H2,1H3,(H,26,27,28)
4.3 InChlKey
MAXZESONWXTISA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC=C(C=C4)OCCN
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
