3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
0.4681 -2.1796 -0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2907 2.3445 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9195 0.0705 -0.3776 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3094 -0.7413 -0.2532 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1512 0.7776 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 2.9006 0.2786 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 -0.1786 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 -1.0353 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 0.5505 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 -0.4824 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2709 -1.8471 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.3834 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9428 1.5961 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5579 -0.7217 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4541 -2.4372 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 0.6986 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -1.0148 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 0.3484 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 -1.3658 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2172 -1.5466 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8702 -2.6291 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7335 -1.5726 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0421 0.1596 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 -0.9361 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5036 -2.7946 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 -1.7022 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1446 -3.2855 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4898 1.7143 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7967 0.0086 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 3.1609 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5763 3.6145 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-diamino-1-ethyl-3-propylpyrimidine-2,4-dione
4.2 InChl
InChI=1S/C9H16N4O2/c1-3-5-13-8(14)6(10)7(11)12(4-2)9(13)15/h3-5,10-11H2,1-2H3
4.3 InChlKey
TXDXEUVACFAWQB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C(=O)C(=C(N(C1=O)CC)N)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
