3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.1059 -1.8908 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1456 2.8096 -0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2054 0.4614 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 1.6630 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 0.4838 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 -0.1568 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 -0.2070 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7413 -0.1928 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7061 -0.2445 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 -0.8799 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 -0.7001 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 0.4844 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4421 -0.7919 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 -1.8255 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 0.3758 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2003 -1.1176 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4480 1.7288 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 1.5186 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 -1.1817 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8806 0.4084 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8217 0.3231 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8238 -1.2366 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1118 -0.7141 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1309 0.8317 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0945 0.7767 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 -0.8024 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3640 -0.8280 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9998 -1.9430 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 -2.5994 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 -2.2779 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3863 0.6441 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4740 0.9965 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4357 -1.2520 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0380 -1.5341 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3745 2.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 17 2 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
4.3 InChlKey
ZTMKADLOSYKWCA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O
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
