Fraxin
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C16H18O10
Molecular Weight: 370.308
InChI= 1/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8
(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3
IUPAC Name:  2-Hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-
chromen-7-one
CAS Number: 524-30-1
PubChem: 5273568
NMRShiftDB: 75777
Solvent: Methanol-d4
Provided by:  Dr. Reinhard Meusinger, Institute of Organic Chemistry and Biochemistry,
Technical University Darmstadt


 

1D Proton Resonances From Spectrum Printout:


$> cat proton.ll
7.86    1.0
7.84    1.0
6.98    2.0
6.26    1.0
6.24    1.0
4.99    1.05
4.97    1.05
3.90    6.1
3.79    1.05
3.77    1.05
3.71    1.05
3.68    1.05
3.57    0.67
3.66    0.67
3.55    0.67
3.47    0.7
3.46    1.4
3.44    1.4
3.43    0.7
			
 

1D Carbon Resonances From Spectrum Printout:


$> cat carbon.ll
163.9
147.9
146.9
146.1
144.7
133.6
113.5
112.7
106.6
106.5
78.9
78.2
75.9
71.4
62.7
57.4
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 6 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 6 structures are consistent with the molecular formula.)

FindIt Structures

 Best 6 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.958974 ( 5273568)    2: 0.920028 (  187484)    3: 0.884640 (  361842)
    4: 0.842923 ( 5384700)    5: 0.822311 (  283933)    6: 0.816320 ( 3366937)
			

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: 0.909708 ( 5273568)    2: 0.892395 (  439429)    3: 0.888377 (  439847)
    4: 0.873038 (  195481)    5: 0.870135 ( 3070537)    6: 0.868687 ( 3720835)
    7: 0.867313 ( 6485752)    8: 0.866528 (  178121)    9: 0.866083 (  332421)
   10: 0.859206 (  603746)
			

1D DEPT-135 Resonances From Spectrum Printout:


$> cat dept.ll
146.9
133.6
106.6
106.5
78.9
78.2
75.9
71.4
62.7
57.4			
			

Top 10 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (DEPT-135) Resonances:

The correct structure is at position 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.935448 (  439847)    2: 0.923620 ( 5321809)    3: 0.903495 ( 5273568)
    4: 0.888402 (  439429)    5: 0.883252 ( 5321613)    6: 0.876123 ( 6421742)
    7: 0.874875 (  101276)    8: 0.873353 (  566267)    9: 0.871302 (  181438)
   10: 0.870773 ( 3084335)
			

Comments:

The top FindIt structure in two out of the three cases is the correct one.


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