Azelaic Acid
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C9H16O4
Molecular Weight: 188.221
InChI= 1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/f/h10,12H
IUPAC Name:  Nonanedioic acid
CAS Number: 123-99-9
PubChem: 2266
Spectrometer: 300 MHz
Solvent: CDCl3 & some DMSO-d6
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1665.013?
carbon819212820000.00-2199.046?


1D Proton Spectrum:

1D Proton Spectrum


1D Proton Spectrum (-CO2H Resonances Subtracted):

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: 0.981881 (    2266)    2: 0.977398 (  565068)    3: 0.950622 (  336127)
    4: 0.948665 ( 3021711)    5: 0.947914 (  266702)    6: 0.944678 (  351486)
    7: 0.944647 ( 3279659)    8: 0.941936 ( 3304912)    9: 0.932351 (  194457)
   10: 0.929452 ( 2750121)
			

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

The correct structure is at position 9.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.960609 (  258342)    2: 0.938231 (  598614)    3: 0.927224 (  765421)
    4: 0.927090 (   95262)    5: 0.923388 (    5173)    6: 0.917984 ( 3083765)
    7: 0.916967 (  152504)    8: 0.916631 (    5192)    9: 0.915196 (    2266)
   10: 0.913154 (  252601)
			

Comments:

Azelaic acid is an antineoplastic and dermatologic agent. FindIt identifies it at its top position for molecular formula and proton spectrum results. For carbon results, it reaches the 9th place, as an accidental degeneracy of two independent sites at 28.61 ppm is uncommon. The over 250 ppm carbon sweep width is digitized by only 8192 points. With higher spectral resolution and/or higher field strength, these resonances might become separated.


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