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
-0.6888 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
-1.3747 -1.8841 0.4754 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 0.5198 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7489 -0.8110 0.1809 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7367 -0.7869 -0.1779 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4396 0.4792 -0.2592 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3994 0.5201 0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6525 1.6951 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 -0.9809 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8738 -0.9401 -1.2552 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5386 0.4879 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 0.5883 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 1.7873 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1118 2.6110 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 -1.7902 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2873 -1.7548 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1564 1.3757 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2531 1.1142 0.3359 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 12 2
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5R)-3-deuteriooxane-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/i4D
4.3 InChlKey
SRBFZHDQGSBBOR-HKVGOPQTSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)O)O)O)O
4.5 lsomeric SMILES
[2H][C@]1([C@H]([C@@H](COC1O)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