3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-2.8776 0.8630 -2.3243 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7272 2.5712 0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 -1.5536 -0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -1.3163 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8183 2.3752 -0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9495 0.6017 0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9446 -1.4785 -0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5790 0.5377 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7029 1.2184 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6643 -0.9243 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1292 -0.7666 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 1.2036 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 0.4248 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 1.4156 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 -2.9089 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 0.2250 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 -0.0922 1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 -0.5165 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 -0.8336 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1756 -1.0456 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2237 2.2128 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 1.8460 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0453 0.8234 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 -3.0443 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 -3.3838 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1051 -3.3928 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2369 0.0703 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 2.9164 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 -0.6911 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 -1.2444 2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0501 -1.6226 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 28 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 12 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
12 13 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-chlorobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
4.2 InChl
InChI=1S/C13H11ClN2O4/c1-15-11(18)9(12(19)16(2)13(15)20)10(17)7-5-3-4-6-8(7)14/h3-6,18H,1-2H3
4.3 InChlKey
APAWAXWETVCYIK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=C(C(=O)N(C1=O)C)C(=O)C2=CC=CC=C2Cl)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
