Safrole
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H10O2
Molecular Weight: 162.185
InChI= 1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
IUPAC Name:  5-Prop-2-enylbenzo[1,3]dioxole
CAS Number: 94-59-7
PubChem: 5144
NMRShiftDB: 10008904
Spectrometer: Bruker DRX 400 MHz
Solvent: CDCl3
Provided by:  Dr. Shi Bai, University of Delaware, Newark, Delaware

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384165592.841-342.0712 m 7 s
carbon (2)327683227173.913-2079.8192 m 15 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: 0.966340 (    5144)    2: 0.961277 (   76537)    3: 0.953878 (  244670)
    4: 0.952990 (  187094)    5: 0.949591 ( 4729014)    6: 0.947580 ( 2752991)
    7: 0.945251 (  141062)    8: 0.942942 ( 2775156)    9: 0.937921 (     362)
   10: 0.937283 ( 4369257)
			

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: 0.962899 (    5144)    2: 0.891993 ( 6709974)    3: 0.885300 (  687998)
    4: 0.881564 ( 6470117)    5: 0.879168 ( 2803822)    6: 0.879004 (  690962)
    7: 0.877518 (  300940)    8: 0.877439 (  149743)    9: 0.875368 (  601267)
   10: 0.873008 (  458957)
			

Comments:

The CDCl3 carbon resonance is weak, but still detectable. The proton spectrum has no TMS or recognizable solvent resonance for referencing.


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