3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-3.0495 1.3237 0.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 -4.1411 -1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 3.4756 -0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5570 1.2716 1.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8748 3.2310 0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0870 -1.9520 -0.9994 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -3.5927 0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 -0.1364 -0.3245 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1693 -0.8742 1.2413 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2554 -3.1462 1.9782 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9586 -1.2372 -1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 -1.3958 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 -2.4090 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 -3.3338 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 -0.3902 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 -2.1245 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 0.9895 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 -0.9827 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5320 0.0487 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 1.7768 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7711 -0.1953 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 1.1844 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3921 2.2946 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1105 3.6226 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7618 2.0050 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 4.6877 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 -0.6359 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5042 -1.9566 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0889 -4.4815 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 1.4649 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 -2.0565 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9100 2.8500 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 -0.6978 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1669 -4.1036 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 -2.8979 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4255 1.9845 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 2.4125 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6011 4.3896 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 3.9261 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1983 4.5187 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7227 5.4790 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2319 4.9928 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2021 1.8341 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 14 2 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 25 1 0 0 0 0
4 43 1 0 0 0 0
5 25 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 12 2 0 0 0 0
8 19 1 0 0 0 0
9 16 1 0 0 0 0
9 19 2 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
13 16 2 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid
4.2 InChl
InChI=1S/C16H17N5O5/c1-25-6-7-26-15-19-12(17)11-13(20-15)21(16(24)18-11)8-9-2-4-10(5-3-9)14(22)23/h2-5H,6-8H2,1H3,(H,18,24)(H,22,23)(H2,17,19,20)
4.3 InChlKey
ATISKRYGYNSRNP-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=C(C=C3)C(=O)O)N
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
