3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
0.1572 -0.8429 -1.8208 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3052 3.5496 -0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 -1.7706 0.8429 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 1.3596 -1.0134 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 -1.3916 0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 2.0052 0.6895 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2736 0.1678 1.4192 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8848 1.7161 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 -0.2438 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 1.7936 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 0.6938 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 0.0077 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6035 0.4706 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 2.3945 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 -2.6838 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3369 -1.0935 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 0.5496 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 -3.4101 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 2.9672 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8378 -4.7878 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3605 -0.7461 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6466 -0.7051 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9542 1.0091 -2.7425 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6645 2.6974 -2.3460 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1987 2.5870 -0.4279 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0028 2.0707 -1.9060 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8410 0.1873 0.2280 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6359 -0.3297 -1.2564 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1344 -2.5343 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 -3.2713 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 -1.8300 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 1.3307 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7364 0.8108 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 -3.5188 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0887 -2.8301 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 3.0507 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 2.6138 2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9652 3.9547 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 -5.4120 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 -4.7136 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 -5.2930 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4666 -0.4047 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8654 -1.6981 2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5484 0.0007 2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 21 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 16 2 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 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
15 18 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
17 21 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
M ISO 6 23 2 24 2 25 2 26 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
1-(1,1,2,2,3,3-hexadeuterio-5-oxohexyl)-3-methyl-7-propylpurine-2,6-dione
4.2 InChl
InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3/i5D2,6D2,9D2
4.3 InChlKey
RBQOQRRFDPXAGN-BHEAPFQRSA-N
4.4 Canonical SMILES
CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C
4.5 lsomeric SMILES
[2H]C([2H])(CC(=O)C)C([2H])([2H])C([2H])([2H])N1C(=O)C2=C(N=CN2CCC)N(C1=O)C
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
