Isoquinoline
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C22H19NO5
Molecular Weight: 377.390
InChI= 1/C22H19NO5/c1-3-10-27-16-12-17-18(22(25)26)14-23(15-8-6-5-7-9-
15)21(24)20(17)19(13-16)28-11-4-2/h3-9,12-14H,1-2,10-11H2,(H,25,26)
/f/h25H
IUPAC Name:  6,8-Bis(allyloxy)-1-oxo-2-phenyl-1,2-dihydroisoquinoline-4-carboxylic
acid
PubChem: 643561
NMRShiftDB: 30000220
Spectrometer: Bruker AMX 400 MHz
Solvent: DMSO-d6
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384326410.256-1197.4991 m 54 s
carbon (2)16384620025000.000-1418.3391 h 49 m
edited hmqc (82)102444032.258-358.48812818111.960-976.20942 m 48 s
hmbc (4)1024124032.258-358.49725620126.000-957.2372 h 8 m


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 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.964527 (  643561)    2: 0.959807 ( 3959073)    3: 0.956507 ( 7280032)
    4: 0.956220 ( 8803350)    5: 0.955563 ( 7870722)    6: 0.955183 ( 7828728)
    7: 0.954943 ( 6159445)    8: 0.953568 ( 8107208)    9: 0.953378 ( 2531817)
   10: 0.951429 ( 2538511)
			

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: 0.929224 (  643561)    2: 0.915144 ( 4110587)    3: 0.911133 ( 7870791)
    4: 0.906920 ( 2421672)    5: 0.903672 ( 7870788)    6: 0.900003 ( 2648377)
    7: 0.898904 ( 5758798)    8: 0.898904 ( 5790733)    9: 0.898798 ( 2645343)
   10: 0.897974 ( 5149425)
			

2D Multiplicity-Edited HMQC Spectrum:

2D Multiplicity-Edited HMQC Spectrum

Determined HMQC Correlations:

Determined HMQC Correlations

Top 10 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (HMQC) Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.899244 (  643561)    2: 0.898297 ( 5007250)    3: 0.895900 (10510007)
    4: 0.895817 (10574791)    5: 0.892861 (11315495)    6: 0.889283 ( 8467946)
    7: 0.889269 ( 9838953)    8: 0.888588 (11749977)    9: 0.887963 ( 4452448)
   10: 0.886378 (10147723)
			

2D HMBC Spectrum:

2D HMBC Spectrum

AssembleIt HSQC (HMQC) & HMBC Derived Carbon-Carbon Correlations:

AssembleIt Derived Correlations

Comments:

FindIt identifies the correct structure at the top place.


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