4-Nitrobenzaldehyde
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C7H5NO3
Molecular Weight: 151.120
InChI= 1/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
IUPAC Name:  4-Nitrobenzaldehyde
CAS Number: 555-16-8
PubChem: 541
NMRShiftDB: 10006115
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1665.644?
carbon819251220000.00-2106.627?


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: 0.976085 (     541)    2: 0.968918 (  171225)    3: 0.967442 (10654390)
    4: 0.963997 (    7449)    5: 0.962741 (  150790)    6: 0.958066 (   11101)
    7: 0.943390 (  345165)    8: 0.942776 ( 4739522)    9: 0.935478 ( 5489358)
   10: 0.933753 ( 7141881)
			

Top 20 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 16.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.943487 (   81636)    2: 0.924115 (   70644)    3: 0.889471 ( 3033281)
    4: 0.883651 ( 2759210)    5: 0.881618 (  232001)    6: 0.880442 ( 3014778)
    7: 0.877303 ( 1201028)    8: 0.877237 (  283867)    9: 0.875794 (   79325)
   10: 0.871219 (  151088)   11: 0.869925 ( 1550799)   12: 0.869454 ( 4190637)
   13: 0.868726 (  603733)   14: 0.868037 (    6200)   15: 0.866474 ( 6251346)
   16: 0.863925 (     541)   17: 0.862892 (10866292)   18: 0.860789 (11242809)
   19: 0.859462 ( 6333447)   20: 0.857667 (    7726)
			

Comments:

FindIt identifies the correct structure at its top position for molecular formula and proton results. The carbon spectrum recycle time was chosen too short to observe its 151.24 ppm resonance. Its complete carbon spectrum is shown by SDBS No. 2868. Due to this missing resonance, the correct structure using the proton and carbon analysis results obtains only FindIt place 16.


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