(E)-2-[(4-Methoxy)benzylidene]-3,4-
dihydro-1(2H)-naphthalenone

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C18H16O2
Molecular Weight: 264.318
InChI= 1/C18H16O2/c1-20-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)
19/h2-7,10-12H,8-9H2,1H3
IUPAC Name:  2-[(4-Methoxyphenyl)methylidene]tetralin-1-one
PubChem: 367209
NMRShiftDB: 75419
Spectrometer: 500 MHz
Solvent: CDCl3
Provided by:  E. Pretsch et al., Computer-Aided Structure Elucidation, WILEY-VCH 2002.


 

1D Proton Resonances From Book:


$> cat proton.ll
8.13    1.00
7.86    1.01
7.46    2.98
7.36    1.03
7.24    1.01
6.96    2.01
3.85    3.01
3.14    2.01
2.94    2.01
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
187.68
159.87
142.95
136.53
133.54
133.41
132.98
131.64
128.26
128.00
127.98
126.84
113.85
55.21
28.66
27.10
			
 

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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.992389 (  367213)    2: 0.991267 (  367209)    3: 0.991267 (  695539)
    4: 0.989965 (  367215)    5: 0.989965 ( 2697122)    6: 0.989598 (  702627)
    7: 0.989598 ( 1728627)    8: 0.988698 ( 6925418)    9: 0.987818 (  287827)
   10: 0.985750 ( 1811517)
			

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: 0.941027 (  367209)    2: 0.941027 (  695539)    3: 0.936160 ( 5824586)
    4: 0.931038 ( 1811517)    5: 0.931038 ( 1811518)    6: 0.929985 (  244255)
    7: 0.929985 ( 5399473)    8: 0.929371 (  877703)    9: 0.927874 (  702627)
   10: 0.927874 ( 1728627)
			

Comments:

For carbon and proton spectral resonances, the correct structure is identified at FindIt place one.


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