1-Indanone
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C9H8O
Molecular Weight: 132.159
InChI= 1/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
IUPAC Name:  Indan-1-one
CAS Number: 83-33-0
PubChem: 6735
NMRShiftDB: 21130
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Sample Concentration: 20 to 30 mg
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384326410.256-1208.1291 m 54 s
carbon (2)16384940025000.000-1379.5033 h 48 m
hmqc (3)1024124032.258-369.12912818111.960-936.9712 h 8 m
hmbc (4)1024124032.258-369.12925620126.000-943.1422 h 8 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 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.972902 (    6735)    2: 0.961059 ( 4157428)    3: 0.951096 (   20155)
    4: 0.949884 (   11983)    5: 0.939455 (   92838)    6: 0.936902 (  123115)
    7: 0.918077 (  641438)    8: 0.914103 (  640753)    9: 0.913582 (  251020)
   10: 0.912121 (  582912)
			

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: 0.938056 (    6735)    2: 0.923932 (  248078)    3: 0.894303 (  590547)
    4: 0.882537 ( 4582007)    5: 0.877006 (  640569)    6: 0.876128 ( 2384321)
    7: 0.873267 ( 4737962)    8: 0.868413 (   19048)    9: 0.867800 (  312890)
   10: 0.865082 (  820265)
			

2D Multiplicity-Edited HMQC Spectrum:

2D Multiplicity-Edited HMQC Spectrum

Determined HMQC Correlations:

Determined HMQC Correlations

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

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.949071 (    6735)    2: 0.945755 (  474515)    3: 0.940621 ( 6946686)
    4: 0.938746 ( 3720540)    5: 0.938181 (   19048)    6: 0.937474 ( 4102304)
    7: 0.937222 ( 6345585)    8: 0.935829 ( 3043182)    9: 0.934881 ( 6345584)
   10: 0.934438 ( 6387127)
			

2D HMBC Spectrum (Using F1 Aliasing):

2D HMBC Spectrum

AssembleIt HSQC (HMQC) & 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 10 possible ones) by agreement with carbon chemical shift prediction

Comments:

The HMBC spectrum has an approximate 200 ppm F1 spectral width. The 207 ppm carbonyl carbon falls outside the detected range and is aliased to 7 ppm. NMRanalyst marks detected aliased correlations by a green bounding box to distinguish them from unaliased correlations shown by black bounding boxes. When using aliasing, the 1D carbon spectrum should be acquired to resolve possible ambiguities. Determination of carbon frequencies from the 2D spectra instead cannot resolve ambiguities.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map