3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
2.9693 1.0413 2.6049 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 4.0115 -1.3520 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 -1.6973 -1.2799 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5095 1.5811 0.5053 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6007 -2.9070 1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 -1.8700 -0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 -1.6145 -0.6903 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5018 0.1709 0.7334 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9349 1.1214 0.9183 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9186 -0.2531 0.6834 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1808 -1.5483 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7664 0.8993 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 -2.1655 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 -0.4928 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -3.4210 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 1.5305 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 1.3145 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 -2.1123 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 0.0248 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 2.5831 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3348 2.3672 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 3.0015 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 -0.6100 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0806 -0.0800 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1929 1.6079 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2889 1.0500 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8682 -3.5332 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 -0.4840 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7915 -2.1089 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -4.2048 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 -3.8122 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 -3.2304 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 0.8368 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2101 3.0879 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 2.6937 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9140 -0.5466 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3024 2.4898 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 -4.1836 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 -4.1431 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6429 -2.7755 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
4 26 1 0 0 0 0
5 18 1 0 0 0 0
5 27 1 0 0 0 0
6 18 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 19 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
14 19 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
19 23 2 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
24 36 1 0 0 0 0
25 26 1 0 0 0 0
25 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
4.2 InChl
InChI=1S/C18H13ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7,15H,1-2H3,(H,24,25)
4.3 InChlKey
FVNJBPMQWSIGJK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC
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
