3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 19 0 1 0 0 0 0 0999 V2000
1.2432 1.0626 -0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 -1.3824 0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6315 1.2355 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1965 -0.8546 0.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8063 -0.7703 0.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9825 0.7421 0.5219 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1814 -1.1135 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4879 -0.3420 -0.5327 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3766 1.4225 0.6523 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.4346 -1.1630 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6287 0.9843 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 -2.1944 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2693 -0.8649 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1127 -0.5025 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 2.5107 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 1.1690 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 -2.3403 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7421 2.1956 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1411 -0.6847 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 6 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 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
M ISO 1 9 13
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-(613C)oxane-2,4,5-triol
4.2 InChl
InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5?/m0/s1/i2+1
4.3 InChlKey
ZVQAVWAHRUNNPG-IPJOWORCSA-N
4.4 Canonical SMILES
C1C(C(COC1O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@@H]([13CH2]OC1O)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