2-Morpholino-2-phenylacetonitrile
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C12H14N2O
Molecular Weight: 202.252
InChI= 1/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2
IUPAC Name:  2-Morpholino-2-phenylacetonitrile
CAS Number: 15190-10-0
PubChem: 85812
NMRShiftDB: 75418
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
7.54    2
7.39    3.02
4.82    1
3.73    4.15
2.59    4.12
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
132.48
129.06
128.82
127.98
115.15
66.65
62.42
49.96
			
 

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: 0.985386 (   85812)    2: 0.982125 ( 4263801)    3: 0.980603 ( 2805406)
    4: 0.980135 ( 4375933)    5: 0.978704 (  749920)    6: 0.978212 (  422797)
    7: 0.977807 ( 3069388)    8: 0.974965 (  581988)    9: 0.974343 (   50867)
   10: 0.971970 ( 6453168)
			

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: 0.974204 (   85812)    2: 0.950099 (  591795)    3: 0.940850 (  264709)
    4: 0.940361 ( 6930295)    5: 0.934349 ( 5050620)    6: 0.932601 ( 6927738)
    7: 0.931811 (  703305)    8: 0.922356 ( 3853961)    9: 0.917820 (  952393)
   10: 0.914413 ( 2062341)
			

Comments:

The top FindIt structure is the correct one.


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