3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
6.5771 0.5525 -0.9243 I 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 -1.2470 1.9279 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1962 -1.1981 -1.3535 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 -2.7945 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0361 1.2377 -0.7305 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6810 4.1310 0.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3704 -2.0086 -0.1902 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4266 -0.4691 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1749 1.8632 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8726 -3.3773 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 -4.2446 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1893 -3.7497 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1983 -0.9968 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0077 -1.8269 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7886 0.3832 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5131 0.5864 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7361 1.4916 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 -0.2360 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 2.7450 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 2.9869 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 2.0600 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7752 -0.6404 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2573 0.3940 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 3.9361 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1337 -0.4145 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 0.6201 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5540 0.2158 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 -3.8625 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6064 -3.8171 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 -5.2934 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8079 -4.4657 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7433 -2.9999 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8710 2.2721 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 1.1912 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8573 2.9182 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 0.7106 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8726 4.6907 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2887 3.6846 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 4.3855 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 0.2803 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 -0.7375 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9217 1.1122 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 22 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 40 1 0 0 0 0
6 20 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 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 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 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
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 19 2 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
4.2 InChl
InChI=1S/C18H15FIN3O4/c1-8-14(24)13-15(21(2)16(8)25)23(12-6-3-9(20)7-11(12)19)18(27)22(17(13)26)10-4-5-10/h3,6-7,10,24H,4-5H2,1-2H3
4.3 InChlKey
MHHFXMZMCYWCJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(N(C1=O)C)N(C(=O)N(C2=O)C3CC3)C4=C(C=C(C=C4)I)F)O
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
