1-(4-Morpholin-4-ylphenyl)ethanone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C12H15NO2
Molecular Weight: 205.253
InChI= 1/C12H15NO2/c1-10(14)11-2-4-12(5-3-11)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3
IUPAC Name:  1-(4-Morpholin-4-ylphenyl)ethanone
CAS Number: 39910-98-0
PubChem: 38362
NMRShiftDB: 20054785
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)


 

1D Proton Resonances From Printout:


$> cat proton.ll
7.89    1
7.86    1
7.25    0.5
6.87    1
6.84    1

3.86    1.03
3.84    1.03
3.83    1.03
3.82    1.03

3.30    1.05
3.29    1.05
3.28    1.05
3.27    1.05

2.51    2.97
			
 

1D Carbon Resonances From Printout:


$> cat carbon.ll
196.49
154.18
130.30
128.10
113.23
66.52
47.47
26.11
			
 

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: 0.971143 (   38362)    2: 0.965660 (  236069)    3: 0.965101 (10512442)
    4: 0.964090 ( 7148650)    5: 0.963515 (  236085)    6: 0.963411 (11885528)
    7: 0.963026 (  236086)    8: 0.963020 (11885530)    9: 0.962847 (11885532)
   10: 0.961426 (11229491)
			

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: 0.954915 (   38362)    2: 0.911515 ( 1160608)    3: 0.908411 (   38575)
    4: 0.894097 (  822000)    5: 0.893935 (  735627)    6: 0.883886 ( 5410497)
    7: 0.879978 (   37876)    8: 0.871179 (  167934)    9: 0.871176 ( 4739011)
   10: 0.868397 (   97269)
			

1D DEPT-135 Resonances From Printout:


$> cat dept.ll
130.40
113.33
66.62
47.57
26.21				
			

Top 10 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (DEPT-135) Resonances:

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.960943 ( 6389449)    2: 0.960787 (   38362)    3: 0.945613 ( 5456304)
    4: 0.941892 (  279777)    5: 0.940465 ( 1160608)    6: 0.930810 (  735627)
    7: 0.930176 ( 1108325)    8: 0.927949 ( 8566323)    9: 0.925631 (  747796)
   10: 0.922598 ( 5182835)
			

Comments:

FindIt identifies best matching molecular structures for specified NMR data. Spectral databases, such as the public-domain NMRShiftDB and SDBS allow similarity searches. But these spectrum databases contain NMR data for about twenty thousand molecules. The FindIt structure database contains over 8 million PubChem structures.

This C12H15NO2 application illustrates, FindIt is applicable to various sources of NMR shift information. It is optimized for NMRanalyst spectral analysis results. But any information of NMR shifts can be used.


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