2-Methoxy-N-[3-(2-oxopyrrolidin-1-yl)
propyl]isonicotinamide

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C14H19N3O3
Molecular Weight: 277.319
InChI= 1/C14H19N3O3/c1-20-12-10-11(5-7-15-12)14(19)16-6-3-9-17-8-2-4-13(17)18/h5,7,10H,2-4,6,8-
9H2,1H3,(H,16,19)/f/h16H
IUPAC Name:  2-Methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]isonicotinamide
PubChem: 5323897
NMRShiftDB: 76063
Spectrometer: Bruker AV 400 MHz
Solvent: DMSO-d6
Provided by:  Dr. Till Kühn, Bruker BioSpin

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)32768168278.146-1674.0911 m 19 s
carbon (3)327683425125.628-532.0882 m 20 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: 0.905329 ( 5323897)    2: 0.902761 ( 2982901)    3: 0.899538 ( 8963020)
    4: 0.899027 ( 7609162)    5: 0.898957 (  946382)    6: 0.898587 ( 8202168)
    7: 0.898560 ( 2990777)    8: 0.896538 ( 7314853)    9: 0.896237 (10588573)
   10: 0.895640 ( 3020338)
			

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: 0.872205 ( 5323897)    2: 0.864607 (11309225)    3: 0.848823 ( 4128076)
    4: 0.845696 ( 4324846)    5: 0.845553 ( 3809048)    6: 0.843822 ( 3832753)
    7: 0.843635 (15957865)    8: 0.840807 (11564434)    9: 0.840565 (  448072)
   10: 0.837636 (11564435)
			

Comments:

FindIt identifies the correct structure as the top one.


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