Shift: NMR Chemical Shift Interpretation

This application uses chemical shift substituent constants to predict the chemical environment for your input chemical shift. Only aliphatic shifts are available. Because many substituent constants are similar, hundreds of different substitutent patterns will give the same chemical shift. Therefore, one chemical shift will match many possible chemical environments. To decrease the number of possible substituents, information from IR and mass spectrometry are necessary. Fill in as many of the fields below as you can. If there are default values, change the defaults to be as specific as possible. The more information you provide, the more likely you are to receive a unique result. If you don't know, leave the field blank. For more information try, Help.

From Mass Spectrometry and Elemental Analysis: Help
My parent mass upper limit:
My Formula: C H N O F Cl Br I S
My formula is: exact an upper limit for each element
Maximum double bonds and rings in this part of my molecule is

From IR and MS Spectroscopy: Help
Chemical Types:
Type:AbsentNear
Carbonyl
Alkene
Aromatic
Alkyne
C-O-
OH or NH
Carbonyl types:
Type:AbsentNear
aldehyde
ketone
conjugated-ketone
carboxylic acid
ester
amide

From NMR Multiplicity, Integration, and DEPT: Help
My proton is in a group with multiplicity.
My proton(s) is part of an isolated group.
If my shift is from a -CH2- group the two protons are

NMR Chemical Shift:
My chemical shift is ppm. Please search +-

Vary gamma substituents

Help

Here are some possible environments (limited to the first 20):

dbr = double bonds and rings

If the trial formula is CcHhOoNn then the number of double bonds and rings is (2c-h+n+2)/2

List of Substituents and Literature References

Colby College Chemistry, T. W. Shattuck, 2000