Cinnamic Acid
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C9H8O2
Molecular Weight: 148.159
InChI= 1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H
IUPAC Name:  3-Phenylprop-2-enoic acid
CAS Number: 621-82-9, 140-10-3
PubChem: 8784
NMRShiftDB: 10006448
Spectrometer: 300 MHz
Solvent: CDCl3, some DMSO-d6
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton1638486024.11-1665.0430?
carbon163848820000.00-2120.137?


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: 0.977987 (    8784)    2: 0.977987 ( 5372954)    3: 0.976345 (   98373)
    4: 0.974985 (  440733)    5: 0.971912 (  202937)    6: 0.971912 ( 6911892)
    7: 0.971908 ( 6538957)    8: 0.971142 (   68114)    9: 0.968664 ( 2769589)
   10: 0.954920 ( 3015504)
			

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: 0.968197 (    8784)    2: 0.968197 ( 5372954)    3: 0.966464 (  224268)
    4: 0.961757 ( 3392279)    5: 0.959862 ( 4652332)    6: 0.958837 (10352688)
    7: 0.955931 (  236051)    8: 0.955561 ( 4997170)    9: 0.953463 ( 5178219)
   10: 0.953157 (   95677)
			

Comments:

FindIt identifies the correct structure at the top position.


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