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
0.6887 -1.6397 -0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 1.9236 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 1.8840 0.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7477 -0.5516 0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7375 -0.5199 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7489 0.8110 0.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7367 0.7869 -0.1778 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4397 -0.4791 -0.2592 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3994 -0.5201 0.2603 C 1 0 1 0 0 0 0 0 0 0 0 0
-0.6525 -1.6952 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8932 0.9760 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 0.9450 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -0.4932 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4638 -0.5979 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 -1.7872 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1142 -2.6099 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8783 2.7240 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 1.8461 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2269 0.2472 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 -0.1279 -1.1243 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 9 13
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5R)-(213C)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?/m1/s1/i5+1
4.3 InChlKey
SRBFZHDQGSBBOR-KOPVYNEGSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H]([13CH](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