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)
*.fid	np	nt	sw	rfp-rfl	ni	sw1	rfp1-rfl1	time
proton	36048	8	4506.03	-242.81				34 s
ghmbc	2048	8	4506.03	-242.81	4200	27972.03	-290.51	1 h 37 m
ghsqc	1802	8	4506.03	-242.81	256	19493.18	1337.64	48 m 2 s

1D Proton Spectrum:

2D Multiplicity-Edited HSQC Spectrum:

Determined HSQC Correlations:

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

The correct structure is at position 1.

 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:

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

AssembleIt Derived Structure With NMRgraph Added Likely Oxygen Atoms:

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

Comments: