3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
3.7810 -1.4184 -0.0462 P 0 0 0 0 0 0 0 0 0 0 0 0
0.3580 0.9743 -1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 3.8646 -0.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5670 2.8905 1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 -0.2319 -0.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 1.0524 -0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 -2.1429 1.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8739 -0.6191 0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 -2.3271 -1.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5449 -3.4633 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6120 0.0550 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6246 -1.1961 -0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 2.7039 0.4423 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5542 1.9930 0.8030 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4191 1.6848 -0.4571 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8928 1.2773 -0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2551 0.6701 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0261 0.0499 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9181 -1.1218 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5026 -2.3018 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9762 -2.3935 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 3.0191 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3698 1.2861 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0282 2.1577 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4721 1.9208 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6581 0.1133 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 1.1906 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 3.5931 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3796 2.3732 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1604 -1.0779 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6401 -1.2233 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9285 -3.1990 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -2.9509 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6273 -1.1152 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 17 1 0 0 0 0
6 18 2 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
10 21 2 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 32 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]methyl dihydrogen phosphate
4.2 InChl
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
4.3 InChlKey
DJJCXFVJDGTHFX-XVFCMESISA-N
4.4 Canonical SMILES
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=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)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 枸杞叶 |
Chinese Wolfberry Leaf |
Lycium chinense |
| 蘑菇 |
Mushroom Equivalent plant: Agaricus bisporus |
Agaricus campestris |
| 云芝 |
Coriolus versicolor |
Polysaccharidum Versicolor |
7. 相关靶点
8. 相关疾病