3,4-Bis(4-methoxyphenyl)hexan-3-ol
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C20H26O3
Molecular Weight: 314.419
InChI= 1/C20H26O3/c1-5-19(15-7-11-17(22-3)12-8-15)20(21,6-2)16-9-13-18(23-4)
14-10-16/h7-14,19,21H,5-6H2,1-4H3
IUPAC Name:  3,4-Bis(4-methoxyphenyl)hexan-3-ol
CAS Number: 5331-23-7
PubChem: 94771
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 50.5 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Fall 2002.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1227.4141 m 59 s
carbon3276819220833.334-2112.78214 m 38 s
DEPT-1353276819220833.334-2112.78211 m 26 s


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: 0.981785 (   94771)    2: 0.970365 (  158835)    3: 0.959733 ( 2284682)
    4: 0.959628 ( 2282882)    5: 0.954451 ( 2284520)    6: 0.953416 ( 2284821)
    7: 0.952265 ( 2285673)    8: 0.951137 ( 2282900)    9: 0.949085 ( 2899322)
   10: 0.948399 ( 2283885)
			

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: 0.919277 (   94771)    2: 0.898160 (  158835)    3: 0.892901 ( 6967269)
    4: 0.891419 ( 1387587)    5: 0.888171 ( 3514293)    6: 0.885794 ( 5670003)
    7: 0.885696 (  873393)    8: 0.884299 ( 4717072)    9: 0.883492 ( 7306570)
   10: 0.883304 (   11403)
			

DEPT-135 Spectrum:

DEPT-135 Spectrum

Top 10 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (DEPT-135) Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.955403 (   94771)    2: 0.943873 ( 4560953)    3: 0.925264 ( 8646042)
    4: 0.922426 ( 3835032)    5: 0.922050 ( 8646239)    6: 0.920301 ( 5077280)
    7: 0.919839 ( 4353034)    8: 0.919409 ( 8646076)    9: 0.918336 ( 1306401)
   10: 0.917093 ( 9509545)
			

Comments:

FindIt identifies the correct structure in all the three cases.


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