Butylamine
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C4H11N
Molecular Weight: 73.137
InChI= 1/C4H11N/c1-2-3-4-5/h2-5H2,1H3
IUPAC Name:  Butan-1-amine
CAS Number: 109-73-9
PubChem: 8007
NMRShiftDB: 10008675
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton1638486024.11-1632.239?
carbon163848820000.00-2109.933?


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 8 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 8 structures are consistent with the molecular formula.)

FindIt Structures

 Best 8 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.987523 (    8007)    2: 0.957480 (   24874)    3: 0.945707 (    6558)
    4: 0.939637 (    6385)    5: 0.932876 (    8021)    6: 0.931597 (   12315)
    7: 0.923274 (   78485)    8: 0.904447 (   11723)
			

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: 0.977875 (    8007)    2: 0.952295 ( 3628384)    3: 0.949610 (  246248)
    4: 0.949290 ( 6367113)    5: 0.939691 (   93502)    6: 0.935224 (11665932)
    7: 0.931612 ( 5326286)    8: 0.930462 ( 6367114)    9: 0.930429 (   19726)
   10: 0.929866 ( 5326255)
			

Comments:

FindIt obtains the correct structure at its top place.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map