(Z)-3-Hydroxy-3-{4-[(Z)-1-hydroxy-3-oxo-
3-(4-propoxy-phenyl)-propenyl]-
phenyl}-1-(4-propoxy-phenyl)-propenone

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C30H30O6
Molecular Weight: 486.556
InChI= 1/C30H30O6/c1-3-17-35-25-13-9-23(10-14-25)29(33)19-
27(31)21-5-7-22(8-6-21)28(32)20-30(34)24-11-15-26(16-
12-24)36-18-4-2/h5-16,19-20,31-32H,3-4,17-18H2,1-
2H3/b27-19-,28-20-
IUPAC Name:  (Z)-3-Hydroxy-3-{4-[(Z)-1-hydroxy-3-oxo-3-(4-
propoxy-phenyl)-propenyl]-phenyl}-1-(4-propoxy-
phenyl)-propenone
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz
(inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384298064.516-35.2591 m 28 s
carbon (2)163841331225000.000-1372.4573 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: 0.881787 (     U16)    2: 0.872225 ( 1681223)    3: 0.871702 ( 2476944)
    4: 0.871470 ( 1681222)    5: 0.852399 (10696299)    6: 0.852335 ( 1640825)
    7: 0.849999 (10929022)    8: 0.849126 ( 1681221)    9: 0.848858 (11990176)
   10: 0.847901 ( 1641326)
			

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

The correct structure is at position 5.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.863502 (  478098)    2: 0.849949 ( 6826266)    3: 0.848941 ( 6833125)
    4: 0.848941 (11837882)    5: 0.847758 (     U16)    6: 0.841480 (11728153)
    7: 0.841046 ( 6835547)    8: 0.838860 ( 5340609)    9: 0.838860 ( 6787841)
   10: 0.838541 ( 2268660)
			

Comments:

The 16.9 ppm (integral corresponding to 1.36 H) resonance in the proton spectrum apparently originates from both enol-OH groups interacting with nearby C=0 groups. (Dr. Heinz Kolshorn from the University of Mainz provided datasets and this explanation.) This resonance is excluded from the analysis and the top FindIt structure is the correct molecule when using MF and proton resonances.


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