11-(Acetyloxy)-4-methyl-2,10-dioxo-
1,4,5,6,7,8,9,10-octahydro-2H-3-
benzoxacyclododecin-13-yl acetate

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C20H24O7
Molecular Weight: 376.400
InChI= 1/C20H24O7/c1-12-7-5-4-6-8-17(23)20-15(10-19(24)25-12)9-16(26-13(2)21)11-
18(20)27-14(3)22/h9,11-12H,4-8,10H2,1-3H3
IUPAC Name:  11-(Acetyloxy)-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-
benzoxacyclododecin-13-yl acetate
PubChem: 5324806
NMRShiftDB: 20048550
Spectrometer: Bruker AC 300 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1185.1591 m 59 s
carbon16384660018518.518-1854.8282 h 54 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: 0.958444 ( 5324806)    2: 0.949096 ( 3086461)    3: 0.947840 (10619525)
    4: 0.947591 (10248935)    5: 0.946433 (11014274)    6: 0.946322 ( 9976813)
    7: 0.945497 (  433177)    8: 0.943918 (11003319)    9: 0.943390 (  294491)
   10: 0.939885 (  460534)
			

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

The correct structure is at position 8.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.913904 ( 5324806)    2: 0.886829 (10507618)    3: 0.875140 ( 6967836)
    4: 0.874562 ( 2960284)    5: 0.874400 (10674078)    6: 0.867977 (11503252)
    7: 0.864805 (11675666)    8: 0.864671 ( 6961504)    9: 0.863619 ( 6967130)
   10: 0.862783 ( 6967837)
			

Comments:

FindIt obtains the top placement for the correct structure.


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