1-(4-Hydroxyphenyl)pentane-1,4-dione
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C11H12O3
Molecular Weight: 192.211
InChI= 1/C11H12O3/c1-8(12)2-7-11(14)9-3-5-10(13)6-4-9/h3-6,13H,2,7H2,1H3
IUPAC Name:  1-(4-Hydroxyphenyl)pentane-1,4-dione
PubChem: 5323697
NMRShiftDB: 75008
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 28.3 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Spring 2003.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384166024.096-1222.9151 m
carbon3276819220833.334-2111.50914 m 38 s
DEPT-1353276819220833.334-2111.50911 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 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.974753 (  245269)    2: 0.974512 ( 2760002)    3: 0.973329 ( 5323697)
    4: 0.970588 (  244162)    5: 0.967441 ( 5162783)    6: 0.967383 (  312883)
    7: 0.966159 ( 2775176)    8: 0.965667 (  248480)    9: 0.964661 (  583161)
   10: 0.963871 ( 3019984)
			

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: 0.928954 ( 5323697)    2: 0.879436 ( 2168477)    3: 0.874836 ( 3700827)
    4: 0.866215 ( 2837065)    5: 0.860469 (  367465)    6: 0.858517 ( 5374410)
    7: 0.858517 ( 6385403)    8: 0.857470 ( 7177345)    9: 0.856458 ( 1121839)
   10: 0.852542 (  257818)
			

DEPT-135 Spectrum:

DEPT-135 Spectrum

Top 15 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (DEPT-135) Resonances:

The correct structure is at position 13.

FindIt Structures

 Best 15 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.958100 ( 8787039)    2: 0.944476 ( 4902773)    3: 0.942550 ( 4903348)
    4: 0.939697 ( 1857397)    5: 0.934491 (  540577)    6: 0.933718 ( 2826333)
    7: 0.933547 ( 9441887)    8: 0.933378 ( 6201293)    9: 0.931954 (  590708)
   10: 0.928703 ( 4527891)   11: 0.928299 ( 3536641)   12: 0.927945 ( 2168477)
   13: 0.924253 ( 5323697)   14: 0.923297 ( 6922532)   15: 0.919157 ( 2245986)
			

Comments:

A carbon spectrum shows all carbon resonances, provided its signal-to-noise ratio is sufficiently high. The DEPT-135 spectrum only shows the protonated carbons. At over 10 mg of sample for a small molecule, the carbon spectrum is preferable for FindIt, as it contains the quaternary carbon resonances. But the DEPT-135 is about three fold and a limited F1 resolution HSQC an order of magnitude more sensitive to acquire than the carbon spectrum. (FindIt currently only uses the DEPT shift and not its multiplicity information.) The DEPT-135 is a valuable option for limited sample quantities.


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