2-Ethyl-1-indanone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C11H12O
Molecular Weight: 160.212
InChI= 1/C11H12O/c1-2-8-7-9-5-3-4-6-10(9)11(8)12/h3-6,8H,2,7H2,1H3/t8-/m0/s1
IUPAC Name:  2-Ethylindan-1-one
CAS Number: 22351-56-0
PubChem: 640236
NMRShiftDB: 20292
Spectrometer: Varian Mercury 200 MHz
Solvent: CDCl3
Sample Concentration: Unknown
Provided by:  Dr. Iain Green, Varian Inc.

*.fid/text file specifies: 2-ethylind in CDCl3
*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton7988161996.81-98.5250 s
carbon37686500012578.62-758.143 h 28 m
ghmbc512322000-100.1220012062.73-751.602 h 10 m
hsqc512162000-100.121288547.01-502.251 h 21 m


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated 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: 0.949754 (  102650)    2: 0.947760 (   89232)    3: 0.946889 (  640236)
    4: 0.939840 (   81561)    5: 0.933466 (   85790)    6: 0.931022 ( 2775123)
    7: 0.927896 (  263692)    8: 0.927391 (   98209)    9: 0.923747 (   81357)
   10: 0.921044 (  138158)
			

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: 0.907827 (  640236)    2: 0.895945 ( 5127352)    3: 0.887513 ( 2463663)
    4: 0.877467 ( 3008550)    5: 0.877267 ( 5274597)    6: 0.877267 ( 6610688)
    7: 0.873181 ( 4074241)    8: 0.868588 ( 4323486)    9: 0.865122 (   27390)
   10: 0.864869 ( 3973796)
			

2D Multiplicity-Edited HSQC Spectrum:

2D Multiplicity-Edited HSQC Spectrum

Determined HSQC Correlations:

Determined HSQC Correlations

Top 10 FindIt Molecular Structures Consistent With Molecular Formula, Proton Resonances, 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: 0.904529 (  640236)    2: 0.891943 (  102650)    3: 0.867808 (   98209)
    4: 0.850777 (   89232)    5: 0.843495 (   85790)    6: 0.821529 (  138158)
    7: 0.798449 (   70003)    8: 0.796016 (  234235)    9: 0.781079 (   79414)
   10: 0.763854 ( 2752685)
			

2D HMBC Spectrum:

2D HMBC Spectrum

AssembleIt HSQC & HMBC Derived Carbon-Carbon Correlations:

AssembleIt Derived Correlations

AssembleIt Derived Structure With NMRgraph Added Likely Oxygen Atoms:

AssembleIt Derived Structure   Most likely structure (out of 2 possible ones) by agreement with carbon chemical shift prediction

Comments:

For HMBC, the three-bond proton-carbon correlations are close to the typically acquired 8 Hz coupling constant. The aromatic two-bond correlations are typically around 1 Hz and are often not detected. There are two ways to obtain the same molecular structure for 2-ethyl-1-indanone. The shown structure has the best carbon shift agreement with predictions. But it has six unobserved bonds (shown by "?" labels) and only six HMBC observed bonds. FindIt obtains the correct structure for proton plus carbon information.


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