3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-2.7072 -1.1727 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1130 -2.2171 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6540 -1.1801 -0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8541 1.7386 -1.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 -1.7241 0.1796 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 1.3826 -0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 -1.1277 -0.8813 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 0.4392 0.9101 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 2.1657 0.2027 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9685 2.6885 1.4295 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7233 1.6701 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9407 0.8363 0.2950 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7611 3.1279 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5672 1.6254 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8432 -0.6113 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 -2.6137 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 -0.3668 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4798 -2.5404 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1898 -3.0106 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4507 -0.0329 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3112 -2.1354 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 1.3477 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 1.7107 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 1.2211 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 0.8220 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5727 3.6906 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8217 3.6353 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 3.1778 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 2.0572 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4291 0.6026 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 2.1967 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3416 2.3264 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9838 0.8323 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3878 -3.6405 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 -2.4701 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 -3.1549 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 -2.6088 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 -4.0641 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2529 -2.8924 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4938 -3.1764 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0888 3.1656 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 2.4610 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2317 3.6666 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 22 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 20 1 0 0 0 0
7 21 2 0 0 0 0
8 17 1 0 0 0 0
8 23 2 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
10 23 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate
4.2 InChl
InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m1/s1
4.3 InChlKey
HDOVUKNUBWVHOX-MRVPVSSYSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N
4.5 lsomeric SMILES
CC(C)[C@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)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
