2-(4-Nitrophenyl)butanoic acid
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C10H11NO4
Molecular Weight: 209.199
InChI= 1/C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)/f/h12H
IUPAC Name:  2-(4-Nitrophenyl)butanoic acid
CAS Number: 46406-87-5
PubChem: 24047
NMRShiftDB: 75006
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 49.5 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Fall 2002.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1223.5761 m 59 s
carbon3276819220833.334-2111.23714 m 38 s
DEPT-1353276819220833.334-2111.23711 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: 0.985835 (   24047)    2: 0.975521 ( 4408457)    3: 0.972762 ( 4570821)
    4: 0.971600 (  717662)    5: 0.968424 ( 6210248)    6: 0.966962 ( 3931705)
    7: 0.965737 (    1222)    8: 0.965313 ( 3062810)    9: 0.964921 (  288030)
   10: 0.963951 ( 7790096)
			

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: 0.944843 (   24047)    2: 0.931266 ( 1105076)    3: 0.926644 ( 7452263)
    4: 0.910320 ( 4726272)    5: 0.904545 ( 5194793)    6: 0.903099 ( 3266284)
    7: 0.902065 ( 3266285)    8: 0.900399 ( 4656684)    9: 0.897042 ( 2784524)
   10: 0.894217 ( 4408457)
			

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: 0.980158 (   24047)    2: 0.955849 ( 3765599)    3: 0.948950 (   26078)
    4: 0.948497 ( 1493623)    5: 0.945312 ( 3729886)    6: 0.944532 ( 4726272)
    7: 0.944483 (  980070)    8: 0.944400 (   26079)    9: 0.944123 ( 3744119)
   10: 0.944011 ( 4762458)
			

Comments:

FindIt identifies the correct structure at the top place.


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