3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-0.1247 -2.3820 -0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9556 -0.5626 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7949 0.6740 2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4109 -4.4064 -1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8296 2.0209 -1.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 -1.4565 0.3005 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 2.8400 0.5318 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 -0.8576 -0.6356 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2758 0.7161 0.6958 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 2.4500 -0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6659 2.9751 0.9087 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6413 1.1348 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 1.6178 -0.1204 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0952 -2.8203 0.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7074 -1.6548 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7748 2.1932 -2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0338 0.7209 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 0.5506 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1865 -2.3501 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 -3.3034 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 -0.0935 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 0.2419 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 -1.8697 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7858 1.6284 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5430 1.9930 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1876 0.2483 -1.7146 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7132 1.8322 -0.5403 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8833 -3.6606 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6571 -1.9712 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0502 -1.3068 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 3.0724 -2.0123 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7899 2.5215 -2.7000 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3095 1.7804 -3.2142 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5625 1.5587 -0.2944 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6454 0.3647 -1.5970 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9730 -0.0927 -0.0312 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9227 -1.9285 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6255 -3.3460 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9848 -3.6279 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1844 -2.5246 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2228 3.5994 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 3.1363 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 -2.9154 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8720 3.4541 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 -4.6934 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 2.7462 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8795 3.9571 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 20 1 0 0 0 0
4 45 1 0 0 0 0
5 24 2 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
7 13 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 22 1 0 0 0 0
8 23 2 0 0 0 0
9 21 1 0 0 0 0
9 25 2 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 44 1 0 0 0 0
11 25 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 18 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 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 34 1 0 0 0 0
17 35 1 0 0 0 0
17 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
21 22 2 0 0 0 0
22 24 1 0 0 0 0
23 43 1 0 0 0 0
M ISO 8 26 2 27 2 31 2 32 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate
4.2 InChl
InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1/i1D3,2D3,7D,9D
4.3 InChlKey
WPVFJKSGQUFQAP-QBZXRSFMSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)N
4.5 lsomeric SMILES
[2H][C@@](C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])N
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
