3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-2.5660 1.1055 -2.0566 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1568 3.1966 2.1817 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2250 -3.5212 0.7139 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.0226 -2.3551 0.3444 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8132 -3.0360 -1.3223 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 0.5865 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5897 2.0198 -0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 2.2247 0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7607 -2.5973 0.3828 N 0 0 3 0 0 0 0 0 0 0 0 0
6.1926 -0.2282 -0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4230 1.3894 -0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3435 -0.2204 -0.7210 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9376 -1.9483 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1925 -2.9088 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6305 -0.5172 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2966 -1.2801 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9825 -0.9803 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8844 -3.7028 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 1.1126 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 0.4112 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 1.9249 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 2.0050 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 2.5742 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 1.5094 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 2.1521 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 1.5829 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5953 2.6477 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4621 1.0373 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 -0.0631 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6032 0.9084 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9163 -1.2691 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7898 -1.2421 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7290 -2.5182 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6287 -2.1100 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0156 -2.1345 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3662 -3.9323 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5783 -2.8411 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0090 -0.3085 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1376 0.1730 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1979 -1.6991 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3632 -3.4711 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 -3.8992 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4429 -4.6313 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1798 2.2507 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3372 2.6007 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4035 2.9626 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0348 1.0632 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 -0.0223 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 1.7349 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4742 -2.0997 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 33 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 19 2 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 19 1 0 0 0 0
11 20 2 0 0 0 0
12 30 1 0 0 0 0
12 31 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 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
16 17 2 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 32 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[[3,5-difluoro-4-[6-(trifluoromethyl)pyridin-3-yl]oxyphenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
4.2 InChl
InChI=1S/C21H17F5N4O3/c1-29-5-2-6-30-18(29)9-17(28-20(30)31)32-11-12-7-14(22)19(15(23)8-12)33-13-3-4-16(27-10-13)21(24,25)26/h3-4,7-10H,2,5-6,11H2,1H3
4.3 InChlKey
QJIGPJZJKXZSNF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCCN2C1=CC(=NC2=O)OCC3=CC(=C(C(=C3)F)OC4=CN=C(C=C4)C(F)(F)F)F
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
