Cortisone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C21H28O5
Molecular Weight: 360.444
InChI= 1/C21H28O5/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/h9,14-15,18,22,26H,3-
8,10-11H2,1-2H3/t14?,15?,18?,19-,20-,21-/m0/s1
IUPAC Name:  17,21-Dihydroxypregn-4-ene-3,11,20-trione
CAS Number: 53-06-5
PubChem: 222786
NMRShiftDB: 10018004
Spectrometer: Varian INOVA 500 MHz
Solvent: CDCl3
Sample Concentration: 7 mg/ml
Provided by:  Dr. Ronald Crouch, Varian Inc.

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
PROTON1638444029.01-64.9016 s
CARBON81792819231446.54-1954.4864 h 33 m
gHMBC204884029.01-64.9040027036.16565.0541 h 52 m
gHSQC102424029.00-64.9025615720.18563.53627 m 15 s


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated CDCl3 & DMSO Solvent Resonances 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 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.969675 ( 4369601)    2: 0.966767 (  112075)    3: 0.966712 (  222786)
    4: 0.961089 (  193365)    5: 0.958193 (  225755)    6: 0.955574 (  191100)
    7: 0.953648 (  226019)    8: 0.953338 (  224450)    9: 0.952169 (    4894)
   10: 0.951691 (  242499)
			

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: 0.941590 (  222786)    2: 0.937793 (  454118)    3: 0.928677 (  193322)
    4: 0.891996 (    2863)    5: 0.889570 (  151150)    6: 0.884501 (  225746)
    7: 0.884030 (  227239)    8: 0.883174 (  225750)    9: 0.882407 (  240983)
   10: 0.878594 ( 5316089)
			

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: 0.934557 (  222786)    2: 0.927401 (  454118)    3: 0.921884 (  905845)
    4: 0.920854 (  193322)    5: 0.918343 ( 3395487)    6: 0.913556 (  127494)
    7: 0.912082 (  192990)    8: 0.912028 ( 4522187)    9: 0.911362 ( 7187081)
   10: 0.911086 (  227239)
			

Comments:

Naturally produced corticosteroid can suppress inflamation.

FindIt identifies the correct structure using the carbon shifts.


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