2-(3,5-Ditert-butylphenyl)-4,5-dihydro-1,3-
oxazole

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C17H25NO
Molecular Weight: 259.386
InChI= 1/C17H25NO/c1-16(2,3)13-9-12(15-18-7-8-19-15)10-14(11-13)17(4,5)6/h9-11H,7-8H2,1-6H3
IUPAC Name:  2-(3,5-Ditert-butylphenyl)-4,5-dihydro-1,3-oxazole
PubChem: 643575
NMRShiftDB: 30000440
Spectrometer: Bruker AMX 400 MHz
Solvent: CD2Cl2
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)1638486010.256-1373.76328 s
carbon (20)16384306025000.000-1526.72358 m 55 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 6.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.943426 ( 8779096)    2: 0.937371 (  767566)    3: 0.935032 (  725575)
    4: 0.935032 ( 5335918)    5: 0.931027 ( 2053742)    6: 0.929046 (  643575)
    7: 0.926045 (10753790)    8: 0.925253 (10515459)    9: 0.923690 ( 2750647)
   10: 0.923390 ( 2175080)
			

Top 15 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 11.

FindIt Structures

 Best 15 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.922712 (11536587)    2: 0.910571 (11645178)    3: 0.902083 ( 1358473)
    4: 0.888896 ( 2627628)    5: 0.884992 ( 5083750)    6: 0.883163 ( 2337501)
    7: 0.880878 (11581451)    8: 0.880211 ( 9839530)    9: 0.879086 (11616476)
   10: 0.878994 ( 2184994)   11: 0.878931 (  643575)   12: 0.878720 (11278623)
   13: 0.876170 (  780797)   14: 0.875349 (11659740)   15: 0.874986 (11592818)
			

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