3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
-2.6537 0.4633 -0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 -1.5139 -0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8738 2.4635 0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 1.3446 0.8335 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 -0.7915 -0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5174 -1.8609 -1.3631 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 0.4485 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3720 -0.0812 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0980 0.2999 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9265 -0.7653 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5776 1.4756 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8452 1.7821 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9740 -2.1246 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2240 2.2628 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9263 -3.6285 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 0.2258 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4741 1.4942 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 -0.0726 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1166 0.2059 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 1.7800 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0954 2.4665 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4334 -1.8411 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0146 -1.7935 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 2.1000 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3311 2.2631 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9954 1.5938 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4091 3.2740 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4514 -3.9320 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 -3.9724 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 -4.1318 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 0.2601 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 -1.9203 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1568 -2.6392 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 11 2 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 10 1 0 0 0 0
5 16 2 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-5-(2,2-diethoxyethyl)-1H-pyrimidin-6-one
4.2 InChl
InChI=1S/C10H17N3O3/c1-3-15-8(16-4-2)5-7-9(11)12-6-13-10(7)14/h6,8H,3-5H2,1-2H3,(H3,11,12,13,14)
4.3 InChlKey
DLABUHZHXFNKMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(CC1=C(N=CNC1=O)N)OCC
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
