3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
1.0019 -2.2285 -0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0914 -1.3515 -0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 0.9623 -0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2406 -0.5342 0.2469 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 0.2890 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0920 0.0500 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7687 0.1443 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5782 0.1695 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 1.1440 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 -1.2570 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9220 -0.2546 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 -0.1032 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2697 2.5980 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2198 0.4935 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5868 -0.1215 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5044 -0.4216 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 1.2747 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8362 0.7790 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 -0.9445 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8383 -0.5413 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7940 1.1746 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 -2.2784 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2373 0.6090 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5086 -0.0103 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2840 -1.1148 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 3.0158 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3246 2.7650 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3014 3.1700 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 -1.5036 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9593 1.1221 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2613 1.1356 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8880 -0.7421 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5883 -0.7551 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3398 0.6611 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 11 2 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-butyl-2-(ethylamino)-4-methyl-1H-pyrimidin-6-one
4.2 InChl
InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)
4.3 InChlKey
BBXXLROWFHWFQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=C(N=C(NC1=O)NCC)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
