3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
4.9493 -1.4323 0.7392 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1043 2.1898 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9671 -3.1762 0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 2.5782 -1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4627 -1.8446 -0.8739 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 -0.9545 0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 -0.5938 -1.0364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3835 0.5350 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6906 -0.8016 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3820 0.3265 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 -2.0658 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8948 1.8898 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 -0.1165 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9673 -1.6804 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 1.3617 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 -0.3116 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2853 -1.8752 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3228 -1.1909 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 3.4859 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 3.6765 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7534 -0.3884 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 -2.6348 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6026 -1.0820 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 0.5695 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1887 -2.2171 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6644 2.3670 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9509 1.1210 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 1.3961 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 0.2285 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4892 -2.5601 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 3.5645 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 4.2533 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2488 4.6590 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3762 3.5823 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5493 2.9043 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
14 17 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
4.2 InChl
InChI=1S/C14H15ClN2O3/c1-3-20-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(15)7-5-9/h4-7,12H,3H2,1-2H3,(H2,16,17,19)/t12-/m1/s1
4.3 InChlKey
JYWSCUFVWRZFDR-GFCCVEGCSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=O)N[C@@H]1C2=CC=C(C=C2)Cl)C
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
