2-Methoxy-N-(thien-2-ylmethyl)
isonicotinamide

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C12H12N2O2S
Molecular Weight: 248.301
InChI= 1/C12H12N2O2S/c1-16-11-7-9(4-5-13-11)12(15)14-8-10-3-2-6-17-10/h2-7H,8H2,1H3,
(H,14,15)/f/h14H
IUPAC Name:  2-Methoxy-N-(thien-2-ylmethyl)isonicotinamide
PubChem: 5323873
NMRShiftDB: 75782
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)327683425125.628-532.2342 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 7.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
  1: 0.961148 ( 9899678)    2: 0.959451 ( 4278270)    3: 0.958835 ( 9964869)
    4: 0.953205 ( 2763584)    5: 0.952002 (  676365)    6: 0.949797 ( 1355245)
    7: 0.948862 ( 5323873)    8: 0.945911 (10682006)    9: 0.945223 (  735974)
   10: 0.944797 ( 1474199)
			

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: 0.948081 ( 5323873)    2: 0.844711 (  783793)    3: 0.840764 ( 4963736)
    4: 0.840366 ( 1528685)    5: 0.838116 ( 1474199)    6: 0.837811 (10138920)
    7: 0.832330 ( 3696031)    8: 0.826704 (10682006)    9: 0.826135 ( 9173978)
   10: 0.820681 (  590485)
			

Comments:

The analysis results of the carbon spectrum are missing one expected resonance. FindIt identifies the correct structure for proton and carbon results at its top place.


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