2-(4-Hydroxyphenyl)butanoic acid
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H12O3
Molecular Weight: 180.200
InChI= 1/C10H12O3/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9,11H,2H2,1H3,(H,12,13)/f/h12H
IUPAC Name:  2-(4-Hydroxyphenyl)butanoic acid
CAS Number: 29644-98-2
PubChem: 34656
NMRShiftDB: 75007
Spectrometer: Bruker 300 MHz
Solvent: CDCl3 with 2 drops MeOD
Sample Concentration: 32.1 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Spring 2003.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384646024.096-1209.6613 m 58 s
carbon3276819220833.334-2115.84914 m 38 s
DEPT-1353276819220833.334-2115.84911 m 26 s


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


 

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: 0.986222 (   34656)    2: 0.974993 (  230683)    3: 0.968157 (  449463)
    4: 0.956182 (  260382)    5: 0.955446 ( 1713888)    6: 0.949713 (   57987)
    7: 0.947355 (  277665)    8: 0.947329 (  232591)    9: 0.947237 (  539215)
   10: 0.945825 ( 5323820)
			

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: 0.936395 (   34656)    2: 0.915644 (   34655)    3: 0.914970 ( 4743632)
    4: 0.905751 ( 4230888)    5: 0.904744 (  744908)    6: 0.900344 ( 3362043)
    7: 0.899897 ( 5088251)    8: 0.896507 ( 3753829)    9: 0.893979 ( 4178734)
   10: 0.891698 ( 4092041)
			

DEPT-135 Spectrum:

DEPT-135 Spectrum

Top 10 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (DEPT-135) Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.973673 (   34656)    2: 0.969468 (   34655)    3: 0.965548 ( 4997183)
    4: 0.965306 (  233508)    5: 0.952770 (    3606)    6: 0.947752 (  665552)
    7: 0.947752 ( 5845841)    8: 0.945123 (  223312)    9: 0.943233 (  227297)
   10: 0.943064 ( 3058090)
			

Comments:

FindIt identifies the correct structure as the best one in all cases.


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