3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
5.0990 1.3375 0.3574 P 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 -0.0162 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 -3.0856 -0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7982 -2.8709 0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 0.8574 -0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1544 0.4172 -0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1287 0.7136 1.8489 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3480 2.8156 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 0.0775 -0.2076 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5108 1.7265 -1.1617 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 -0.8995 1.1841 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2013 0.2901 0.9309 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4510 2.1713 -0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0353 -1.9517 -0.8535 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4640 -2.1720 -0.7948 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2171 -0.7874 0.1138 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9586 -0.7302 -0.7457 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3478 -0.5260 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6180 -0.0096 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3367 1.1362 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 1.0205 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 1.1549 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3915 -0.6692 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3382 -1.6696 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8466 -2.7410 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3560 -1.1256 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 -0.2762 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0854 -1.0862 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3831 -0.8550 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 -3.8187 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 -3.0652 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4518 1.4293 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8565 -1.3438 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0506 2.8180 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4226 2.2485 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1145 0.5745 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 0.9425 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 18 1 0 0 0 0
6 36 1 0 0 0 0
7 37 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 20 2 0 0 0 0
10 21 1 0 0 0 0
11 19 2 0 0 0 0
11 23 1 0 0 0 0
12 22 1 0 0 0 0
12 23 2 0 0 0 0
13 22 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
20 32 1 0 0 0 0
21 22 2 0 0 0 0
23 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
4.2 InChl
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7+,10+/m0/s1
4.3 InChlKey
UDMBCSSLTHHNCD-HGOUYRHRSA-N
4.4 Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@@H](O3)COP(=O)(O)O)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
