Cholesterol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C27H46O
Molecular Weight: 386.654
InChI= 1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-
26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3
IUPAC Name:  10,13-Dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,
16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CAS Number: 57-88-5
PubChem: 304
NMRShiftDB: 30097374
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton1638486024.11-1665.76?
carbon1638431220000.00-2105.16?


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 7.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.978656 (  564388)    2: 0.977804 (  623532)    3: 0.977575 ( 9865007)
    4: 0.977307 (  620514)    5: 0.977184 (  281935)    6: 0.976691 (  191224)
    7: 0.976157 (     304)    8: 0.975964 (  227042)    9: 0.975803 ( 9547456)
   10: 0.975761 (  281923)
			

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: 0.974123 (     304)    2: 0.960226 (11059425)    3: 0.958370 (10940152)
    4: 0.956549 (10252140)    5: 0.955817 (11761236)    6: 0.952608 (  235304)
    7: 0.952123 (11003911)    8: 0.951480 (  273686)    9: 0.951020 ( 3035603)
   10: 0.950719 (  135757)
			

Comments:

Cholesterol is the principal sterol of all higher animals. It is distributed in body tissues, especially the brain and spinal cord, and in animal fats and oils.

Surprising is the ~210 ppm resonance in the carbon spectrum. But it is weaker than compound resonances and does not appear in an APT spectrum of this compound. So it can be safely ignored. FindIt identifies the correct cholesterol structure from carbon and proton results at its top position.


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