11-Hydroxy-13-methoxy-4-methyl-
4,5,6,7,8,9-hexahydro-2H-3-
benzoxacyclododecine-2,10(1H)-dione

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C17H22O5
Molecular Weight: 306.358
InChI= 1/C17H22O5/c1-11-6-4-3-5-7-14(18)17-12(9-16(20)22-11)8-13(21-2)10-15(17)19/
h8,10-11,19H,3-7,9H2,1-2H3
IUPAC Name:  11-Hydroxy-13-methoxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-
benzoxacyclododecine-2,10(1H)-dione
Spectrometer: Bruker AMX 400 MHz for Proton, Bruker AC 300 MHz for Carbon
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)163841286410.256-1208.1297 m 35 s
carbon163841800018518.518-1855.02714 h 25 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 5.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.935473 ( 9818001)    2: 0.927503 (11779901)    3: 0.926955 (11034116)
    4: 0.925700 (10638347)    5: 0.925647 (     U17)    6: 0.922328 (  155340)
    7: 0.921132 (  279214)    8: 0.920673 (11150905)    9: 0.920282 (10566572)
   10: 0.920094 (  398980)
			

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: 0.882794 (     U17)    2: 0.880160 ( 9840632)    3: 0.875841 (  640175)
    4: 0.872359 (10480358)    5: 0.871670 (11625131)    6: 0.869252 (10022714)
    7: 0.864924 ( 3703541)    8: 0.860069 (  398980)    9: 0.858894 (  509984)
   10: 0.858343 ( 4838911)
			

Comments:

The top FindIt structure for proton and carbon results is the correct one.


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