alpha-D(+)-Glucose pentaacetate
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C16H22O11
Molecular Weight: 390.339
InChI= 1/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-
12)26-11(5)21/h12-16H,6H2,1-5H3
IUPAC Name:  (3,4,5,6-Tetraacetyloxytetrahydropyran-2-yl)methyl ethanoate
PubChem: 79064
NMRShiftDB: 76037
Spectrometer: 500 MHz
Solvent: CDCl3
Provided by:  E. Pretsch et al., Computer-Aided Structure Elucidation, WILEY-VCH 2002.


 

1D Proton Resonances From Book:


$> cat proton.ll
6.33    1
5.47    1.01
5.12    2.03
4.27    1.01
4.11    2.09
2.18    3.07
2.10    3.07
2.04    3.07
2.03    3.07
2.02    3.07
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
170.51
170.11
169.55
169.29
168.65
88.96
69.72
69.71
69.09
67.79
61.36
20.76
20.58
20.55
20.45
20.33
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 10 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.989490 (   79064)    2: 0.988915 (  343789)    3: 0.984790 (  240293)
    4: 0.984035 (  348017)    5: 0.977198 ( 6455726)    6: 0.975428 ( 4308455)
    7: 0.965946 (   81232)    8: 0.888507 ( 6325020)    9: 0.883525 (   73466)
   10: 0.883128 ( 6326176)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.977004 (   79064)    2: 0.949087 (  589539)    3: 0.934168 (  589191)
    4: 0.931726 (  541293)    5: 0.929762 (  548258)    6: 0.929585 (   99461)
    7: 0.928625 (  539752)    8: 0.928610 (  349589)    9: 0.925925 (  348017)
   10: 0.924188 (  303997)
			

Comments:

FindIt identifies the correct structure in both cases.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map