2-Methoxybenzaldehyde
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H8O2
Molecular Weight: 136.148
InChI= 1/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3
IUPAC Name:  2-Methoxybenzaldehyde
CAS Number: 135-02-4
PubChem: 8658
NMRShiftDB: 10024795
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #2


 

1D Proton Resonances From Web Site:


$> cat proton.ll
10.415  1.0
7.7648  0.2
7.7607  0.2
7.7456  0.2
7.7415  0.2
7.5015  0.2
7.4972  0.2
7.4793  0.2
7.4622  0.2
7.4579  0.2
7.2600  0.01
6.9659  0.5
6.9472  0.5
6.9302  0.5
6.9098  0.5
3.9832  3
3.8442  0.01
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
189.498
161.605
135.775
128.130
124.570
120.368
111.459
55.3694
			
 

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: 0.976398 (    8658)    2: 0.969995 (   31244)    3: 0.968270 (   11569)
    4: 0.944991 (    8375)    5: 0.943442 (    8373)    6: 0.943217 (    8487)
    7: 0.942397 (    7150)    8: 0.940911 (  585875)    9: 0.940396 (    7469)
   10: 0.938634 (  585174)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 4.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.949948 (10932831)    2: 0.941871 (   11569)    3: 0.938502 ( 6421237)
    4: 0.933740 (    8658)    5: 0.932620 ( 2759225)    6: 0.928751 (11240712)
    7: 0.927964 ( 2734366)    8: 0.926034 (  809424)    9: 0.923793 (10574049)
   10: 0.922903 ( 5172096)
			

Comments:

The top structure using molecular formula and proton results is the correct one.


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