Ethyl 2-methyl-4,5-dihydro-1H-
benzo[g]indole-3-carboxylate

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C16H17NO2
Molecular Weight: 255.312
InChI= 1/C16H17NO2/c1-3-19-16(18)14-10(2)17-15-12-7-5-4-6-11(12)8-9-13(14)15/h4-
7,17H,3,8-9H2,1-2H3
IUPAC Name:  Ethyl 2-methyl-4,5-dihydro-1H-benzo[g]indole-3-carboxylate
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 52.5 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Fall 2002.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1224.9251 m 59 s
carbon3276819220833.334-2111.15314 m 38 s
DEPT-1353276819220833.334-2111.15311 m 26 s


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 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.951605 ( 5230313)    2: 0.951167 ( 3018325)    3: 0.949250 (      U1)
    4: 0.948685 (11032470)    5: 0.948371 (10562965)    6: 0.948083 ( 5230305)
    7: 0.946137 ( 5334002)    8: 0.945540 ( 1514920)    9: 0.944675 (  817119)
   10: 0.944505 (  497702)
			

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

The correct structure is at position 6.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.893595 (11032470)    2: 0.875178 (10890492)    3: 0.843330 (11807252)
    4: 0.841072 (13129394)    5: 0.834794 (10083703)    6: 0.832823 (      U1)
    7: 0.828904 (10562965)    8: 0.816155 (11807249)    9: 0.813763 (10445085)
   10: 0.793394 ( 1244001)
			

DEPT-135 Spectrum:

DEPT-135 Spectrum

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

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.915073 (11032470)    2: 0.891638 (      U1)    3: 0.886020 (10562965)
    4: 0.868186 (10890492)    5: 0.863853 (10377660)    6: 0.844280 (10198978)
    7: 0.843699 (10634762)    8: 0.843554 (  573493)    9: 0.843237 (10083703)
   10: 0.831006 (13129394)
			

Comments:

PubChem does not contain this structure. For carbons 136.38 and 117.98 ppm, only 2-sphere HOSE codes are available for prediction. So the FindIt rating for the correct structure is less than perfect.


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