Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C9H13NO2
Molecular Weight: 167.205
InChI= 1/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3
IUPAC Name:  Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
CAS Number: 2199-44-2
PubChem: 137477
NMRShiftDB: 20032321
Spectrometer: Bruker AC 300 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1201.52 m
carbon16384220018518.518-1857.03258 m 7 s


1D Proton Spectrum (TMS Resonance Subtracted):

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent & TMS 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: 0.980150 (  137477)    2: 0.973678 ( 1133032)    3: 0.973675 ( 4615304)
    4: 0.971954 (  137478)    5: 0.970861 (  137482)    6: 0.967985 (  137481)
    7: 0.966760 (  137483)    8: 0.964023 ( 4962666)    9: 0.961049 ( 3277267)
   10: 0.954803 ( 4092934)
			

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: 0.943214 (  137477)    2: 0.917147 (  275007)    3: 0.905446 (  224709)
    4: 0.904377 (  137482)    5: 0.896919 (  137478)    6: 0.896696 (  137481)
    7: 0.888982 ( 4615304)    8: 0.883580 ( 3494754)    9: 0.882259 (  229254)
   10: 0.879003 (  138714)
			

Comments:

The top FindIt structure is the correct one.


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