3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 24 0 1 0 0 0 0 0999 V2000
-2.9684 -0.1502 0.0347 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 -0.9806 0.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 2.4015 -0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 -0.1167 0.5654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 -1.9307 -0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8498 -0.8123 -1.4359 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2754 1.4057 -0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9459 -0.8136 0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 0.3994 0.4561 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0281 1.0153 -0.3374 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2159 0.2402 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6286 -1.1505 0.3555 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4537 0.4926 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 0.8554 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 0.8477 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0739 0.2785 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 0.6506 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1128 -1.6778 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4147 -0.0405 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 1.5390 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 2.7127 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 -2.8646 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6705 -1.0023 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1856 1.6674 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 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 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,5R)-3,5-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
4.2 InChl
InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1
4.3 InChlKey
KKZFLSZAWCYPOC-VPENINKCSA-N
4.4 Canonical SMILES
C1[C@@H]([C@H](O[C@H]1O)COP(=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