3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 24 0 0 0 0 0 0 0999 V2000
-3.1846 0.6987 -0.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2894 1.8803 0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2657 -0.0428 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5717 -0.9692 -0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 1.3322 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 -0.6928 0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 -2.6952 0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2265 -1.3598 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7278 -0.4068 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 0.3723 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3919 1.0408 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5990 -2.0127 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3749 2.7337 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 0.1213 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4262 -2.6256 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 -1.5917 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5548 -2.6297 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 2.9202 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5242 3.4169 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0454 2.9220 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3449 -1.6014 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0995 -2.9691 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 -3.4118 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 0.9144 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 14 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)formamide
4.2 InChl
InChI=1S/C7H10N4O3/c1-10-5(8)4(9-3-12)6(13)11(2)7(10)14/h3H,8H2,1-2H3,(H,9,12)
4.3 InChlKey
ZNDGAXCBZGSJGU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=C(C(=O)N(C1=O)C)NC=O)N
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