Clobenzorex Hydrochloride
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C16H18ClN*HCl
Molecular Weight: 259.774 + 36.461
InChI= 1/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-
10,13,18H,11-12H2,1H3
IUPAC Name:  (+)-N-(o-Chlorobenzyl)--methylphenethylamine hydrochloride
CAS Number: 18966-32-0
PubChem: 71675
Spectrometer: Varian Mercury 400 MHz
Solvent: CD3OD
Sample Concentration: 13.83 mg

*.fid/text file specifies:  clobenzorex_HCl_2d_exps | Varian Mercury 400 MHz NMR 1ml CD3OD- maleic acid as ISTD |
sample weight (mg): 13.83 internal standard weight (mg): 5.072
*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton1591283987.241-489.1577 m 5 s
carbon60722500025062.657-1343.5933 h 4 m
gHSQC102444000.000-491.75851217123.288-896.64022 m 6 s
gDQF-COSY102414000.000-492.8385124000.000-492.83821 m 27 s
gHMBC102484000.000-494.91951224154.589-1392.9651 h 43 m


Original 1D Proton Spectrum:

Original 1D Proton Spectrum


1D Proton Spectrum (6.31 ppm Maleic Acid, 4.89 ppm H2O, TMS Subtracted):

1D Proton Spectrum


1D Carbon Spectrum (168.4 ppm Maleic Acid, Deuterated Solvent, TMS Subtracted):

1D Carbon Spectrum


 

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: 0.973205 (  203629)    2: 0.971108 (   71675)    3: 0.970448 (  202811)
    4: 0.966469 (  408921)    5: 0.966159 (  409716)    6: 0.959686 ( 3399675)
    7: 0.956398 (  408206)    8: 0.953191 ( 3862089)    9: 0.951410 (  411609)
   10: 0.945905 (  851538)
			

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: 0.933222 (   71675)    2: 0.932409 (  211179)    3: 0.932318 (  203629)
    4: 0.930154 (  202811)    5: 0.927720 ( 9306444)    6: 0.927015 (  201367)
    7: 0.926608 (  714984)    8: 0.926380 ( 6918952)    9: 0.926371 ( 7316106)
   10: 0.926113 ( 3043270)
			

2D Multiplicity-Edited HSQC Spectrum:

2D Multiplicity-Edited HSQC Spectrum

Determined HSQC Correlations:

Determined HSQC Correlations

Top 10 FindIt Molecular Structures Consistent With Molecular Formula, Proton Resonances, and Protonated Carbon (HSQC) Resonances:

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.931783 (  203629)    2: 0.929581 (   71675)    3: 0.929339 (  202811)
    4: 0.905630 (  408921)    5: 0.901098 (  409716)    6: 0.896999 ( 3399675)
    7: 0.867804 (  851538)    8: 0.867529 ( 8898284)    9: 0.849200 ( 3862089)
   10: 0.821569 ( 2826788)
			

2D DQF-COSY Spectrum:

2D DQF-COSY Spectrum

AssembleIt HSQC & DQF-COSY Derived Carbon-Carbon Correlations:

AssembleIt HSQC & DQF-COSY Derived Correlations

2D HMBC Spectrum:

2D HMBC Spectrum

AssembleIt HSQC, HMBC & DQF-COSY Derived Correlations:

AssembleIt Derived Correlations

Comments:

Clobenzorex is an appetite suppressant for the treatment of obesity.

For a full structure elucidation, an 15N-HMBC spectrum would be highly desirable. A DQF-COSY spectrum should resolve vicinal proton-proton couplings down to 3 Hz. But FindIt identifies this molecule based on the carbon and proton resonances alone.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map