Clobenzorex Hydrochloride

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

Original 1D Proton Spectrum:

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

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

Automated VerifyIt Proton Assignments:

Automated VerifyIt Carbon Assignments:

Top 10 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 2.

 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.

 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:

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.

 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:

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

2D HMBC Spectrum:

AssembleIt HSQC, HMBC & DQF-COSY 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.











 
 amcrasto@gmail.com

http://newdrugapprovals.org/

DRUG APPROVALS BY DR ANTHONY MELVIN CRASTO

 DRUG APPROVALS BY DR ANTHONY MELVIN CRASTO .....FOR BLOG HOME CLICK HERE

Join me on Linkedin

Join me on Facebook FACEBOOK

Join me on twitter     

Join me on google plus Googleplus

 amcrasto@gmail.com