3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
1.1207 2.3611 -0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 -1.9707 -1.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1683 -1.2613 1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 0.2048 -1.2826 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 -1.7334 -0.2487 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1199 1.0254 0.9717 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 -1.1840 1.2555 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6874 0.7693 -2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8707 1.3610 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 0.5003 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5764 0.3265 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 -0.8522 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 1.1451 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 -1.2279 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7663 0.9209 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 -0.0276 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 -3.1669 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4683 2.4170 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4932 -0.0777 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6313 0.4705 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0435 0.0068 -2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2203 1.5580 -2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 1.7706 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 2.1989 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8762 -0.0848 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 -0.5134 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4217 1.7427 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 1.3210 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5738 0.1063 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7184 -3.7327 -0.5784 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4616 -3.4933 -0.3186 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3204 -3.3649 1.0543 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3092 2.5069 1.8220 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6012 2.9476 1.5306 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7503 2.8162 0.1522 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.3730 0.9268 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1089 -0.3405 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2492 1.2106 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
M ISO 6 30 2 31 2 32 2 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
1-(5-oxohexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione
4.2 InChl
InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3/i2D3,3D3
4.3 InChlKey
BYPFEZZEUUWMEJ-XERRXZQWSA-N
4.4 Canonical SMILES
CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C=NC2=C1C(=O)N(C(=O)N2C([2H])([2H])[2H])CCCCC(=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
