Prednisone
NMRanalyst Sample Application
Structure Elucidation Without 1D Carbon Spectrum
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Sample Description:

 Molecular Formula: C21H26O5
Molecular Weight: 358.433
InChI= 1/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)
20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
IUPAC Name:  17,21-Dihydroxypregna-1,4-diene-3,11,20-trione
CAS Number: 53-03-2
PubChem: 4900
NMRShiftDB: 20126
Spectrometer: Varian INOVA 500 MHz
Solvent: DMSO-d6
Sample Concentration: 3.6 mg/ml
Provided by:  Dr. Péter Sándor, Varian Deutschland GmbH

*.fid/text file specifies: Prednisone 3.6mg/ml (10 mmolar in DMSO-d6)
*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton3604884506.03-242.8134 s
ghmbc204884506.03-242.81420027972.03-290.511 h 37 m
ghsqc180284506.03-242.8125619493.181337.6448 m 2 s


1D Proton Spectrum:

1D Proton Spectrum


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: 0.929765 (    4900)    2: 0.797933 (    4894)    3: 0.797300 (    4896)
    4: 0.795222 (  191837)    5: 0.780337 (   91438)    6: 0.777457 (  578460)
    7: 0.771185 (  226022)    8: 0.762980 (   91235)    9: 0.748340 (  124653)
   10: 0.748202 (  268991)
			

2D HMBC Spectrum:

2D HMBC Spectrum

AssembleIt HSQC & HMBC Derived Carbon-Carbon and HX-Carbon Correlations:

AssembleIt Derived Correlations

AssembleIt Derived Structure With NMRgraph Added Likely Oxygen Atoms:

AssembleIt Derived Structure   Most likely structure (out of 3 possible ones) by AssembleIt rating and by agreement with carbon chemical shift prediction

Comments:

Prednisone is used for the treatment of skin problems, artritis, inflammation, and allergic reactions.

This example differs from the prednisone one by not using the 1D carbon FID. Determination of the carbon resonances from the HSQC and HMBC spectra is described in the NMRanalyst Manual, Tutorial III.


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