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
1.7250 0.3192 -0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6860 -1.0330 1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 -3.4399 -0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2037 1.1866 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4553 -0.3930 -0.3319 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 -1.0949 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6292 -0.8665 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 1.9474 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 2.1661 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 0.6414 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7312 -0.0508 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0580 3.0513 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 3.5468 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2960 -0.5695 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -0.8721 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 -1.7770 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3427 -0.3140 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3140 -2.4480 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1171 3.5343 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 2.7073 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 3.7988 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 3.5372 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2911 3.9754 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6069 4.1952 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5057 -0.1912 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 -0.4223 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6825 -1.8021 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2588 -1.2470 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 -2.6265 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7874 -2.1471 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6715 -1.1403 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2162 0.2348 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7245 0.3629 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2377 -2.5691 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 18 2 0 0 0 0
4 9 1 0 0 0 0
4 11 2 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 17 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
9 13 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 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
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[formyl(methyl)amino]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate
4.2 InChl
InChI=1S/C11H16N4O3/c1-7-8(2)12-10(15(5)6-16)13-9(7)18-11(17)14(3)4/h6H,1-5H3
4.3 InChlKey
GDEAMEURJBBCOQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C=O)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
