3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
-3.6436 0.1496 0.0503 P 0 0 0 0 0 0 0 0 0 0 0 0
0.5198 1.0408 -0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 -2.5830 -0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6717 -1.6185 0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 0.8449 1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 2.8583 -0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 0.2820 -0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5746 0.1449 1.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9959 -1.3866 -0.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5666 1.1698 -0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2946 -1.2703 0.0857 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6849 -0.8224 -0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2198 -0.3122 -0.4465 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9117 0.6559 -0.0570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7651 1.4896 -0.6280 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1567 -0.6428 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2632 -1.3260 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7989 -0.9894 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1550 -0.3688 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8830 0.9943 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7288 1.4179 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 -0.5495 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4541 -1.6605 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 -2.5507 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 -2.5487 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0366 0.7286 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3967 2.8973 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 0.1424 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9215 -1.6966 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 16 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
4.2 InChl
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1
4.3 InChlKey
NBSCHQHZLSJFNQ-QTVWNMPRSA-N
4.4 Canonical SMILES
C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=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