2-(Quinazolin-4-ylamino)butanoic acid
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C12H13N3O2
Molecular Weight: 231.251
InChI= 1/C12H13N3O2/c1-2-9(12(16)17)15-11-8-5-3-4-6-10(8)13-7-14-11/h3-7,9H,2H2,1H3,(H,16,17)
(H,13,14,15)/f/h15-16H
IUPAC Name:  2-(Quinazolin-4-ylamino)butanoic acid
PubChem: 693059
Spectrometer: Bruker DRX 400 MHz
Solvent: DMSO-d6
Provided by:  Dr. Shi Bai, University of Delaware, Newark, Delaware

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384168278.146-1674.2161 m 52 s
carbon (2)327683227173.913-2096.5872 m 15 s


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum

 # C   SHIFT[ppm]+/-Err     INTEGRAL+/-Err  RELAXATION[s]+/-Err PHASE[rad]+/-Err
 -------------------------------------------------------------------------------
   1  174.0304  0.00013     9.417   0.2639    0.54196  0.023532    1.108  0.0280
   2  159.6327  0.00018     8.165   0.3032    0.48763  0.026966    1.097  0.0370
   3  154.7541  0.00023    17.029   0.4103    0.22977  0.007785    1.115  0.0241
   4  149.0494  0.00019     6.937   0.2965    0.55783  0.037234    1.012  0.0427
   5  132.7818  0.00032    16.049   0.4361    0.19002  0.007256    1.045  0.0272
   6  127.4238  0.00023    15.217   0.3813    0.24089  0.008499    1.064  0.0251
   7  125.7374  0.00025    15.639   0.3954    0.23027  0.008141    1.063  0.0252
   8  123.1995  0.00024    17.742   0.4055    0.21418  0.006885    1.063  0.0229
   9  114.8208  0.00018     6.489   0.2578    0.55458  0.034401    1.033  0.0398
  10   55.4353  0.00024    17.749   0.4141    0.22031  0.007260    1.031  0.0234
  11   24.0432  0.00025    18.649   0.4054    0.19369  0.005954    1.032  0.0218
  12   11.2576  0.00011    18.480   0.3304    0.35293  0.009069    1.013  0.0179
				
 

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: 0.969576 (  693059)    2: 0.965061 ( 3063403)    3: 0.964631 ( 6266091)
    4: 0.964324 ( 5747221)    5: 0.964287 ( 2992092)    6: 0.960863 ( 5156043)
    7: 0.959219 (  781559)    8: 0.958400 ( 5164423)    9: 0.957798 ( 5747225)
   10: 0.957766 ( 7453650)
			

Top 10 FindIt Molecular Structures Consistent With Molecular Formula, and Proton and Carbon Resonances:

The correct structure is at position 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.879550 ( 3063403)    2: 0.865511 ( 2061674)    3: 0.847896 (  693059)
    4: 0.846595 ( 2061578)    5: 0.842954 ( 6425216)    6: 0.836430 ( 7185863)
    7: 0.830255 ( 9350764)    8: 0.828360 (  721020)    9: 0.820569 ( 2110254)
   10: 0.815298 (  308651)
			

Comments:

To determine if a specified structure is present in the FindIt database, use the NMRanalyst [Tools]->[FindIt Database Manager...]. Use the AssembleIt workwindow VerifyIt section to determine the conformance of the specified NMR data with an expected structure. Selected [FindIt Position] and [FindIt Position With Molecular Formula] switches are powerful ways to judge the agreement with the specified NMR data. These switches do not require the specified structure to be in the FindIt database. Ideally, its position should be reported at position one. This is the case for most of our demo datasets.

These switches compare the specified structure with over 8 million FindIt structures. Normally, any position in the first one thousand structures can be regarded as a reasonable agreement between the NMR data and the specified structure.


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