3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
-0.6891 1.6398 0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 -1.9232 0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3745 -1.8844 -0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7477 0.5517 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 0.5193 0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 -0.8109 -0.1810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7366 -0.7871 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4394 0.4795 0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3997 0.5199 -0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6521 1.6953 -0.2087 C 1 0 0 0 0 0 0 0 0 0 0 0
0.8949 -0.9806 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8736 -0.9403 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5380 0.4884 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4543 0.5879 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 2.6113 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 1.7869 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 -1.7901 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2871 -1.7550 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 1.3760 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2536 1.1134 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
M ISO 1 10 13
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,5S)-(613C)oxane-2,3,4,5-tetrol
4.2 InChl
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m0/s1/i1+1
4.3 InChlKey
SRBFZHDQGSBBOR-FYIUDGNUSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)O)O)O)O
4.5 lsomeric SMILES
[13CH2]1[C@@H]([C@H]([C@@H](C(O1)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