Exercise plus Solution Quick overview
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Deduce the structure without worrying
care about the coupling patterns in the
proton spectrum!
C
4
H
8
O measured in CDCl
3
1
H NMR spectrum
measured at 250.13 MHz
13
C{
1
H} NMR spectrum
measured at 62.90{250.13} MHz
1
H/
13
C HSQC
measured at 250.13/62.90 MHz
1
H/
1
H COSY
measured at 250.13 MHz
C C
O
CH
2
CH
3
H
H
H
Solution
Step-by-Step
1 1 1 2 3
2.9
2.75
2.49
1.59
1.01
53.4
46.8
25.4
9.7
from
1
H
spectrum
from
13
C
spectrum
If available, an HSQC is nearly always the
best starting point for a structure
elucidation.
As a first step it is recommended to collect
the integrals and chemical shifts from the
one-dimensional spectra.
1 1 1 2 3
2.9
2.75
2.49
1.59
1.01
53.4
46.8
25.4
9.7
C H
H
H
1.01
9.7
C H
H
H
1.01
9.7
from
1
H
spectrum
from
13
C
spectrum
Now one can determine the CH
n
fragments
from the cross peaks and the integrals one
after the other.
For the moment this results in a disordered
collection of building blocks.