(±)-1-Phenyl-1,2-ethanediol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H10O2
Molecular Weight: 138.164
InChI= 1/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2
IUPAC Name:  (±)-1-Phenyl-1,2-ethanediol
CAS Number: 93-56-1
PubChem: 7149
NMRShiftDB: 20032721
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
7.27    4.97
4.72    1.00
4.10    0.99
3.70    0.96
3.64    2.07
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
140.4
128.4
127.8
126.0
74.6
67.9
			
 

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: 0.985767 (    7149)    2: 0.983494 (   31236)    3: 0.980450 ( 5234606)
    4: 0.972859 ( 2793949)    5: 0.972221 (   83404)    6: 0.969809 (   82200)
    7: 0.969610 (  151230)    8: 0.968749 (   11506)    9: 0.965558 (   84520)
   10: 0.964812 (   10393)
			

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: 0.979239 (    7149)    2: 0.952243 (   45449)    3: 0.945098 ( 2749752)
    4: 0.943865 ( 5129460)    5: 0.943846 (   52310)    6: 0.938623 ( 6426770)
    7: 0.936636 (  222542)    8: 0.934059 (  186931)    9: 0.931058 (  304736)
   10: 0.929500 (  247614)
			

Comments:

The correct structure is identified at place one.


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