3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
16 16 0 1 0 0 0 0 0999 V2000
0.7096 -0.3887 -1.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3034 2.0995 0.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 -1.3057 0.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 -0.7895 0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 0.7804 0.6229 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1977 -0.1271 0.1170 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1439 0.2000 -0.0384 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7249 -0.4688 -1.2831 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.0307 0.8082 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1901 0.3335 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 0.9603 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0189 -1.4699 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0825 0.2665 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 2.6451 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -1.8939 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 -0.8910 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 14 1 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
M ISO 1 8 13
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,4R)-(513C)oxolane-2,3,4-triol
4.2 InChI
InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3+,4?/m1/s1/i1+1
4.3 InChIKey
FMAORJIQYMIRHF-FKHXTLJASA-N
4.4 Canonical SMILES
C1C(C(C(O1)O)O)O
4.5 Isomeric SMILES
[13CH2]1[C@H]([C@@H](C(O1)O)O)O
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)