NMRanalyst Sample Application

Sample Description:

 Molecular Formula: C19H30O2
Molecular Weight: 290.440
InChI= 1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-
IUPAC Name:  17-Hydroxyandrostan-3-one
CAS Number: 521-18-6
PubChem: 15
NMRShiftDB: 20059206
Spectrometer: Bruker AP 600 MHz
Probe: 1mm MicroProbe
Solvent: DMSO-d6 (some H2O)
Sample Concentration: ca. 200 µg
Provided by:  Dr. Till Kühn, Bruker BioSpin

proton (1)32768112376.24-2482.694 s
gHSQC (5)512164595.59-123.2925625000.00-1188.442 h 33 m
gHMBC (6)2048325387.93-519.4651237735.85-2271.1010 h 17 m
gDQF-COSY (7)102424595.59-123.295124595.59-123.291 h 23 m

Original 1D Proton Spectrum:

Original 1D Proton Spectrum

1D Proton Spectrum (Water Subtracted):

1D Proton Spectrum

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

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.952514 (      15)    2: 0.951895 (   10634)    3: 0.951509 (  352069)
    4: 0.951213 (  136297)    5: 0.951195 (   19274)    6: 0.951104 ( 5061847)
    7: 0.950559 ( 6431162)    8: 0.950308 (  225744)    9: 0.950046 (  234464)
   10: 0.949857 (  446692)

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 5.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.961909 ( 2754185)    2: 0.952877 ( 5934064)    3: 0.941439 (  281595)
    4: 0.935020 (  841323)    5: 0.925680 (      15)    6: 0.922834 (  134100)
    7: 0.922596 (  239756)    8: 0.920055 (  635979)    9: 0.918443 ( 2748110)
   10: 0.917488 (    1843)

Automated VerifyIt Proton Assignments:

Proton Assignments

Automated VerifyIt Carbon Assignments:

Carbon Assignments

2D DQF-COSY Spectrum:

2D DQF-COSY Spectrum

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

AssembleIt HSQC & DQF-COSY Derived Correlations

2D HMBC Spectrum:

2D HMBC Spectrum

AssembleIt HSQC, HMBC & DQF-COSY Derived Correlations:

AssembleIt Derived Correlations

AssembleIt Derived Structure With NMRgraph Added Likely Oxygen Atoms:

AssembleIt Derived Structure   only one possible structure


Essential androgen for the virilization of the male embryo and for subsequent growth of tissues such as the prostate.

The water resonance in the proton spectrum is two orders of magnitude larger than component resonances. Till supplied a 1D NOESY dataset with presaturation solving this challenge experimentally. But NMRanalyst can solve this water resonance challenge in the 1D proton spectrum directly as shown.

The 1D Analysis workwindow allows specification of resonance parameters. If the table [Remove] switch for a resonance is selected, the software subtracts the selected resonance and proceeds with a regular spectral analysis. Water related resonances can be collected manually in this table for subtraction. This takes several iterations of analyzing the spectrum and copying resonances to be deleted. But its advantage is resonance integrals remain correct and the spectrum remains phase sensitive.

When no carbon spectrum is available, HSQC correlations are another option. The shown carbon assignments do not contain quarternary carbons, as they have no attached proton for their detection.

From the HSQC and HMBC analysis results, all carbon resonance information can be assembled with the software. It is equivalent to the analysis result of a carbon spectrum. FindIt identifies this structure from the molecular formula and the proton results as the most likely structure.

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