3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-4.8661 -3.3913 -0.1289 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 0.5617 -1.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 3.1280 1.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 2.8517 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7543 -1.8477 -0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1585 -3.4004 0.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 -3.5430 0.8989 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8931 -4.3973 -1.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 0.9754 -0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 -0.5005 -0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2180 3.0230 -0.4830 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 0.3699 -0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 2.5759 -0.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 1.8332 0.9577 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5863 1.6845 0.6756 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4814 1.5134 -0.3964 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6161 0.5181 -0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7229 -0.8353 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 1.6968 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 -0.3384 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 0.7634 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4042 1.2457 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5236 3.3701 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8578 0.8118 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7922 -0.3588 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 -0.7905 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2561 -1.0130 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0616 -1.8766 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 -2.0990 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5256 -2.5308 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 1.1039 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1761 1.5241 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4058 2.3933 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 0.6198 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8610 -1.0095 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6385 -0.8819 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 3.3031 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0378 2.6846 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 -1.1311 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7283 4.4288 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2821 -0.6157 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0369 1.5170 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0832 1.3533 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4723 -4.2553 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4188 -4.4294 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8387 -0.2903 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9483 -0.6874 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3747 -2.2131 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4839 -2.6088 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2003 -3.3765 0.4050 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 37 1 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 18 1 0 0 0 0
6 44 1 0 0 0 0
7 45 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 1 0 0 0 0
11 23 2 0 0 0 0
12 22 1 0 0 0 0
12 24 1 0 0 0 0
12 41 1 0 0 0 0
13 22 2 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
4.2 InChl
InChI=1S/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m0/s1
4.3 InChlKey
DWVANBHPEPSMOV-MJFSBKNWSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@@H]4[C@H]([C@H]([C@@H](O4)COP(=O)(O)O)O)O
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
