Juglone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H6O3
Molecular Weight: 174.153
InChI= 1/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
IUPAC Name:  5-Hydroxynaphthalene-1,4-dione
CAS Number: 481-39-0
PubChem: 3806
NMRShiftDB: 10027366
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Advanced Problem #15


 

1D Proton Resonances From Web Site:


$> cat proton.ll
11.871  1

7.6363  .29
7.6174  .29
7.5978  .29
7.5918  .29
7.5877  .29
7.5731  .29
7.5691  .29

7.2647  .25
7.2606  .25
7.2449  .25
7.2409  .25

6.9297  2
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
190.206
184.158
161.342
139.505
138.569
136.492
131.660
124.412
119.072
114.868
			
 

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: 0.994428 (    3806)    2: 0.982963 (  335806)    3: 0.981960 (  253328)
    4: 0.977707 (  589675)    5: 0.976807 (    6755)    6: 0.943863 ( 2735831)
    7: 0.936699 (   87112)    8: 0.929334 (  321330)    9: 0.918639 (   99174)
   10: 0.912240 ( 3108423)
			

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: 0.987666 (    3806)    2: 0.938625 (  590621)    3: 0.937716 ( 3378440)
    4: 0.936552 (  351877)    5: 0.935006 (   23271)    6: 0.932054 ( 3091929)
    7: 0.931947 ( 4238091)    8: 0.931669 ( 5470778)    9: 0.930246 (  458181)
   10: 0.928771 ( 3090916)
			

Comments:

FindIt identifies the correct structure at place one.


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