Dimestrol
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C20H24O2
Molecular Weight: 296.403
InChI= 1/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-
10-16/h7-14H,5-6H2,1-4H3
IUPAC Name:  1-[1-Ethyl-2-(4-methoxyphenyl)-but-1-enyl]-4-methoxy-benzene
PubChem: 24483
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 48.5 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Fall 2002.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1229.6031 m 59 s
carbon3276819220833.334-2111.07214 m 38 s
DEPT-1353276819220833.334-2111.07211 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: 0.958673 (   24483)    2: 0.958673 (  245512)    3: 0.958673 ( 6371293)
    4: 0.953002 (11822583)    5: 0.945070 (  624568)    6: 0.944412 (11472002)
    7: 0.944217 (11415225)    8: 0.938475 (10891786)    9: 0.937652 (  226766)
   10: 0.937495 (   97820)
			

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: 0.940521 (   73690)    2: 0.934914 (   24483)    3: 0.934914 ( 6371293)
    4: 0.928495 (    8541)    5: 0.923474 ( 5324155)    6: 0.917359 ( 5235527)
    7: 0.915381 ( 3045783)    8: 0.905102 ( 9017231)    9: 0.904292 ( 2496556)
   10: 0.904195 (  245512)
			

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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.957488 (   73690)    2: 0.955611 (   24483)    3: 0.955611 ( 6371293)
    4: 0.953362 ( 4785584)    5: 0.951532 ( 7692601)    6: 0.949275 ( 3401630)
    7: 0.948103 (  735257)    8: 0.947410 ( 8505456)    9: 0.946659 ( 3819918)
   10: 0.946231 (  789918)
			

Comments:

For molecular formula and proton information, the correct structure is identified by FindIt at place one.


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