3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-0.1266 4.1903 -0.4088 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 -3.2271 0.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0807 -0.8069 -0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 -0.9464 0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 1.5858 -0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1126 2.6842 0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4695 -0.7136 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 -2.0767 -0.4531 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4007 -0.6421 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -0.5512 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 0.3710 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8988 -2.1432 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9843 -2.3192 -1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 0.2901 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1725 0.7078 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -0.5411 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6387 1.4679 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 2.6705 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 -1.6026 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 0.1309 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0224 -2.8861 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 0.2157 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2350 -1.5310 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1827 -1.4263 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 -1.5276 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5190 -3.2681 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 -2.3584 -2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 0.6435 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2485 0.8440 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7905 1.6051 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8428 -0.5079 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6131 -1.4446 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5607 0.3261 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4386 -0.9565 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6567 1.4705 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 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 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 11 2 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 18 2 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 17 2 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
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-7-methyl-8-(3-methylbutyl)-5,7-dihydropteridin-6-one
4.2 InChl
InChI=1S/C12H17ClN4O/c1-7(2)4-5-17-8(3)11(18)15-9-6-14-12(13)16-10(9)17/h6-8H,4-5H2,1-3H3,(H,15,18)
4.3 InChlKey
KYXVYVHEPNXIKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(=O)NC2=CN=C(N=C2N1CCC(C)C)Cl
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
