6-Chloro-2,5-dimethyl-3,4-dihydro-2H-pyran-
2-carbonyl chloride

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H10Cl2O2
Molecular Weight: 209.070
InChI= 1/C8H10Cl2O2/c1-5-3-4-8(2,7(10)11)12-6(5)9/h3-4H2,1-2H3
IUPAC Name:  6-Chloro-2,5-dimethyl-3,4-dihydro-2H-pyran-2-carbonyl chloride
PubChem: 641639
NMRShiftDB: 30000421
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384326410.256-1199.0461 m 54 s
carbon (2)16384240025000.000-1372.84758 m 13 s
edited hmqc (4)1024104032.258-354.04412818111.960-929.9221 h 47 m
hmbc (85)102482403.846-404.92325620126.00064.7391 h 23 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 8 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 8 structures are consistent with the molecular formula.)

FindIt Structures

 Best 8 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.965414 (  641639)    2: 0.937569 ( 3014552)    3: 0.914409 ( 5091449)
    4: 0.910855 (  649064)    5: 0.897705 (  531233)    6: 0.874914 (   41507)
    7: 0.829283 ( 5324814)    8: 0.817178 (  559335)
			

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

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.894408 ( 4325579)    2: 0.892653 (  641639)    3: 0.874938 (  269111)
    4: 0.865764 (  342398)    5: 0.855410 (  239651)    6: 0.850631 (   98311)
    7: 0.847828 ( 6451794)    8: 0.843104 (  361985)    9: 0.839010 ( 2755039)
   10: 0.830954 (   82480)
			

Comments:

The correct structure for molecular formula and proton information obtains FindIt place one.


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