Inositol(87-89-8) IR2
Molecular FormulaC6H12O6
Molecular Weight180.16
InChIInChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
InChIKey CDAISMWEOUEBRE-GPIVLXJGSA-N
SmilesO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
400 MHz in D2O
-
1H NMR 399.65 MHz C6 H12 O6 0.037 g : 0.5 ml D2O myo-inositol 
Assign. Shift(ppm)
A 4.064 B 3.624 C 3.541 D 3.283 J(A,C)=2.8HZ J(B,C)=10.0HZ J(B,D)=9.2HZ THE SOLVENT PEAK SUPPRESED.
Hz ppm Int.1627.44 4.073 326 1624.63 4.066 661 1621.70 4.058 401 1459.96 3.654 465 1450.07 3.629 1000 1444.46 3.615 43 1440.67 3.605 919 1428.10 3.574 22 1427.12 3.571 23 1425.78 3.568 25 1425.17 3.567 25 1420.41 3.555 926 1417.60 3.548 938 1410.40 3.530 507 1407.59 3.523 554 1320.80 3.305 414 1311.52 3.282 641 1302.25 3.259 306
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
