3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
1.6103 -2.3667 -0.0430 P 0 0 1 0 0 0 0 0 0 0 0 0
4.2196 -1.2152 0.6861 P 0 0 2 0 0 0 0 0 0 0 0 0
4.6114 1.3720 -0.6762 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.1360 0.8403 -0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4354 3.5530 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7007 2.9342 1.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9826 -0.9444 -0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1059 1.7901 -0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8224 -1.9792 0.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5025 -2.9992 0.9519 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0096 -3.2654 -1.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0045 -2.7055 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7622 0.1674 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8906 -2.0469 -0.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0950 -1.0449 1.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4788 2.4735 -1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3982 2.0176 0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4748 0.9655 -1.8340 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 0.3225 -0.2659 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5514 -0.4490 -0.2626 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 2.2962 0.7710 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8950 1.8684 1.0226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0212 1.2294 -0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3184 1.3634 -0.3460 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5684 -0.0115 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6782 0.6432 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 -0.9990 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7483 -2.0293 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2017 -1.7804 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1352 2.3927 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9236 1.0661 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 1.6162 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7037 2.1777 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 -0.4821 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 0.2607 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 3.4590 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2999 3.2711 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8459 -1.2040 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5445 -0.2420 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4003 -3.0471 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2880 -3.4337 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3326 -2.9001 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 3.2766 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0517 2.7304 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 11 2 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
2 15 2 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 36 1 0 0 0 0
6 22 1 0 0 0 0
6 37 1 0 0 0 0
7 25 1 0 0 0 0
8 26 2 0 0 0 0
10 41 1 0 0 0 0
12 29 2 0 0 0 0
14 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 26 1 0 0 0 0
20 29 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 30 1 0 0 0 0
22 24 1 0 0 0 0
22 31 1 0 0 0 0
23 25 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
27 28 2 0 0 0 0
27 38 1 0 0 0 0
28 29 1 0 0 0 0
28 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
4.2 InChl
InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
4.3 InChlKey
PGAVKCOVUIYSFO-XVFCMESISA-N
4.4 Canonical SMILES
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
4.5 lsomeric SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
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
