Methyl 1-methyl-9H-beta-carboline-3-
carboxylate

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C14H12N2O2
Molecular Weight: 240.257
InChI= 1/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3
IUPAC Name:  Methyl 1-methyl-9H-beta-carboline-3-carboxylate
PubChem: 5291723
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384326410.256-1192.3381 m 54 s
carbon (3)16384512025000.000-1416.8731 h 30 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: 0.916172 ( 5291723)    2: 0.914514 (  617627)    3: 0.913232 (  188439)
    4: 0.911906 (  154434)    5: 0.909866 ( 3109741)    6: 0.904138 (  154436)
    7: 0.894388 (  617611)    8: 0.891246 ( 5482459)    9: 0.890004 (  353587)
   10: 0.887956 (  202411)
			

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: 0.912397 ( 5291723)    2: 0.892207 ( 3816031)    3: 0.889677 ( 9073602)
    4: 0.887656 ( 1974500)    5: 0.886623 ( 3861162)    6: 0.884893 ( 4816812)
    7: 0.883460 (  989525)    8: 0.882117 ( 2450406)    9: 0.881653 ( 3713410)
   10: 0.880354 ( 4228323)
			

Comments:

FindIt determines the correct structure at the top place in both cases.


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