3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.6227 -2.3922 -0.9264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6175 1.0632 0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 0.4956 1.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 1.3621 1.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2320 -0.1910 -0.4905 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 1.7821 0.5827 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2452 0.4023 -0.7000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 0.8660 -1.2306 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1364 1.7265 0.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8747 -0.4704 -1.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3133 0.7400 -1.7644 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1695 -1.5600 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 2.0206 -2.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5158 0.8833 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 0.7517 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7457 1.8296 2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2818 -1.1475 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 -1.8845 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 -3.0037 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1453 -3.2736 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7099 1.3988 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 2.7644 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0298 -0.8906 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3646 -0.0736 -2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6912 2.5587 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1056 -0.0636 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7865 1.8786 -2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1121 2.2938 -3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8468 2.8658 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1265 1.3408 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 2.9139 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6199 1.5991 2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 -1.2208 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 -0.8381 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0246 -2.1246 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 -1.3866 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 -3.5452 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 -4.0172 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 18 2 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aS,5R,8aS)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
4.2 InChl
InChI=1S/C13H18N4O3/c1-7-9-10(8-5-4-6-20-8)16(2)13(19)15-11(9)17(3)12(18)14-7/h4-7,9-11H,1-3H3,(H,14,18)(H,15,19)/t7-,9+,10-,11+/m1/s1
4.3 InChlKey
SHKPILSSTFYILQ-DQDDRIPDSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]2[C@H](N(C(=O)N[C@H]2N(C(=O)N1)C)C)C3=CC=CO3
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
