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)

Directory	npF2	NS	swF2	spF2	npF1	swF1	spF1	time
proton (1)	16384	32	6410.256	-1208.129				1 m 54 s
carbon (2)	16384	9400	25000.000	-1379.503				3 h 48 m
hmqc (3)	1024	12	4032.258	-369.129	128	18111.960	-936.971	2 h 8 m
hmbc (4)	1024	12	4032.258	-369.129	256	20126.000	-943.142	2 h 8 m

1D Proton Spectrum:

1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

Automated VerifyIt Proton Assignments:

Automated VerifyIt Carbon Assignments:

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

The correct structure is at position 1.

 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.

 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:

Determined HMQC Correlations:

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

The correct structure is at position 1.

 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):

AssembleIt HSQC (HMQC) & HMBC Derived Carbon-Carbon Correlations:

AssembleIt Derived Structure With NMRgraph Added Likely Oxygen Atoms:

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.