3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
4.3896 2.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 -1.7335 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2531 -0.8202 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 0.9114 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1632 0.4647 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 -0.4388 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 0.2942 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9881 0.4444 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 -0.6484 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2964 -0.3486 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 0.1022 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5087 0.5834 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8125 -0.1980 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 -0.4325 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 -1.3338 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 1.4250 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 -0.9055 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7769 -1.1604 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 -1.0281 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 0.9194 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 0.9728 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9391 1.0592 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 1.1361 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 -1.3074 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 -1.2995 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3272 -1.0061 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3336 -0.9915 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1896 0.7474 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1875 0.7412 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4854 1.2078 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4729 1.2576 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 -1.8171 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6657 0.4875 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8818 -0.8075 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8944 -0.8609 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 -2.4021 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1223 0.8000 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 38 1 0 0 0 0
6 7 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 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(octylamino)-1H-pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-10-9-11(16)15-12(17)14-10/h9H,2-8H2,1H3,(H3,13,14,15,16,17)
4.3 InChlKey
PFSWASUQURIOOR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCNC1=CC(=O)NC(=O)N1
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
