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
0.6893 -1.6398 0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 1.9232 0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3743 1.8844 -0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7476 -0.5518 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 -0.5191 0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7490 0.8107 -0.1810 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7365 0.7871 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4394 -0.4795 0.2592 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3997 -0.5198 -0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6520 -1.6953 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 0.9801 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 0.9358 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5360 -0.4957 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 -0.5843 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 -2.6102 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 -1.7870 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 1.9813 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9249 2.6969 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2660 0.1832 0.0721 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
4. 国际命名与标识
4.1 IUPAC Name
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
4.3 InChlKey
SRBFZHDQGSBBOR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)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