3,5-Diphenyl-3,4-dihydro-2H-
pyrrole-2-carbonitrile

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C17H14N2
Molecular Weight: 246.306
InChI= 1/C17H14N2/c18-12-17-15(13-7-3-1-4-8-13)11-16(19-17)14-9-5-2-6-10-14/h1-
10,15,17H,11H2
IUPAC Name:  3,5-Diphenyl-3,4-dihydro-2H-pyrrole-2-carbonitrile
PubChem: 5326090
NMRShiftDB: 20071548
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384326410.256-1208.1291 m 54 s
carbon (2)16384441625000.000-1376.3301 h 18 m


1D Proton Spectrum (Cyclohexane Resonance Subtracted):

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum

 # C   SHIFT[ppm]+/-Err     INTEGRAL+/-Err  RELAXATION[s]+/-Err PHASE[rad]+/-Err
 -------------------------------------------------------------------------------
   1  176.7057  0.00015     1.693   0.0547    1.78543  0.290481   -1.762  0.0323
   2  140.1182  0.00018     1.635   0.0623    1.32886  0.197892   -1.868  0.0380
   3  132.6682  0.00016     1.551   0.0847    1.15148  0.221417   -1.641  0.0135
   4  131.9005  0.00007     6.486   0.0902    0.76126  0.027033   -1.638  0.0135
   5  129.2070  0.00003    10.816   0.1091    1.51800  0.068972   -1.733  0.0053
   6  128.7167  0.00003    12.084   0.1125    1.13927  0.037307   -1.732  0.0053
   7  128.1505  0.00003    12.305   0.1118    1.20010  0.039945   -1.730  0.0053
   8  127.7991  0.00006     6.448   0.1165    0.90197  0.047422   -1.729  0.0053
   9  126.6957  0.00007    10.839   0.1664    1.16225  0.063614   -1.698  0.0154
  10  119.1928  0.00020     1.830   0.0679    0.69748  0.062649   -1.702  0.0371
  11   68.9757  0.00005     6.154   0.0568    0.92242  0.025394   -1.556  0.0092
  12   48.8322  0.00006     5.599   0.0657    1.18155  0.050716   -1.393  0.0118
  13   43.7059  0.00007     6.734   0.0775    0.60867  0.015465   -1.469  0.0115
				
 

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 10.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.974169 ( 4410331)    2: 0.971384 (10900930)    3: 0.968449 (10752953)
    4: 0.968429 (    3071)    5: 0.967619 (  402660)    6: 0.967215 (  135371)
    7: 0.965798 (11218830)    8: 0.965716 ( 3043511)    9: 0.965488 (  173777)
   10: 0.965342 ( 5326090)
			

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: 0.952842 ( 5326090)    2: 0.924984 ( 3567440)    3: 0.922378 (  457494)
    4: 0.921294 (10996356)    5: 0.919958 ( 9974647)    6: 0.919008 ( 9992437)
    7: 0.918511 (11802708)    8: 0.917275 ( 2426072)    9: 0.916038 (10268336)
   10: 0.914625 ( 2110003)
			

Comments:

FindIt identifies the correct structure at the top place using the proton and carbon information.


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