Fexofenadine Hydrochloride
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C32H39NO4*HCl
Molecular Weight: 501.656 + 36.461
InChI= 1/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-
22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-
13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/f/h35H
IUPAC Name:  (±)-4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-butyl]-a-
dimethyl benzeneacetic acidhydrochloride
CAS Number: 153439-40-8
PubChem: 3348
Spectrometer: Varian Mercury 400 MHz
Solvent: CD3OD
Sample Concentration: 18.21 mg

*.fid/text file specifies:  fexofenadine_HCl | Varian Mercury 400 MHz NMR | maleic acid as ISTD sample weight (mg): 18.21 |
internal standard weight (mg): 4.506
*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton1591283987.241-489.0847 m 6 s
carbon60722200025062.657-1344.0881 h 13 m
gHSQC102424000.000-489.64451217123.288-896.15741 m 54 s
gDQF-COSY102414000.000-489.6445124000.000-489.64421 m 27 s
gHMBC102444000.000-489.64451224154.589-1393.1711 h 2 m


1D Proton Spectrum (6.31 ppm Maleic Acid and TMS Subtracted):

1D Proton Spectrum


1D Carbon Spectrum (168.94 ppm Maleic Acid, DMSO-d6, TMS Subtracted):

1D Carbon Spectrum


Automated VerifyIt Proton Assignments:

Proton Assignments

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 7 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 7 structures are consistent with the molecular formula.)

FindIt Structures

 Best 7 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.969883 (    3348)    2: 0.922414 ( 3648212)    3: 0.874557 ( 4839475)
    4: 0.832180 ( 3836610)    5: 0.828747 (  107718)    6: 0.823389 (  182386)
    7: 0.821536 (  176536)
			

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: 0.925297 (    3348)    2: 0.901875 (  471946)    3: 0.898230 (  481844)
    4: 0.892086 ( 3849736)    5: 0.889044 ( 5479277)    6: 0.889000 (  481957)
    7: 0.887967 (  597658)    8: 0.887116 (  466203)    9: 0.886680 (  469638)
   10: 0.886661 ( 3001471)
			

2D Multiplicity-Edited HSQC Spectrum:

2D Multiplicity-Edited HSQC Spectrum

Determined HSQC Correlations:

Determined HSQC Correlations

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

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.929816 (    3348)    2: 0.921457 ( 4386899)    3: 0.921044 (   48242)
    4: 0.920391 ( 1375890)    5: 0.919702 (  333306)    6: 0.917757 ( 1394906)
    7: 0.917632 (  333303)    8: 0.917055 ( 7721992)    9: 0.916651 ( 6987953)
   10: 0.916569 ( 7077353)
			

Comments:

Antihistamine is used to treat signs and symptoms of histamine allergy.

FindIt identifies the correct molecular structure in all the cases.


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