[Fmeub]

Hi!

I don't have a problem with elucidating my spectra, I just don't know what the accepted standard of reporting it in the literature is.

So if you look at the compound below. For the 1H NMR, could I describe the protons by the number given to the carbon on the diagram?

In other words, to describe the the hydrogens on C1, could I say:
delta_H 0.8560 (3H, t, J₁₂ 7.5Hz, H¹)
or
delta_H 0.8560 (3H, t, J 7.5Hz, -CH₂CH₃)
or should I use letters, (a,b,c,d) for the carbons in the diagram instead of numbers?

or isn't either of the above-mentioned correct?

Do I specify between which carbons the coupling occurs, like in J₁₂, or not?

Thanks!

[sjb]

I would prefer the second style, but have seen the first and variations in different journals. Perhaps have a look at any house style you may have to follow, such as for instance ACS style, RSC style, etc.

[Med90]

delta 0.85 (t, J = 7.5 Hz, 3H, CH₂CH₃)
I think this one will be better, but yours second style is also Ok.

[Dan]

delta 0.85 (t, J = 7.5 Hz, 3H, CH₂CH₃)
I think this one will be better, but yours second style is also Ok.

The problem with this is that -CH₂CH₃ (or bold H) does not differentiate between H1 and H6 of hexan-3-ol.

I would personally report it as:

0.86 (3H, t, H1 J_1,2 7.5)

or

0.86 (3H, t, H-1 J_1,2 7.5)

But there are several variations - as long as all the info is there and it's understandable it's fine.

[sjb]

delta 0.85 (t, J = 7.5 Hz, 3H, CH₂CH₃)
I think this one will be better, but yours second style is also Ok.

The problem with this is that -CH₂CH₃ (or bold H) does not differentiate between H1 and H6 of hexan-3-ol.

Which is all well and good as this is a simple molecule and things like COESY are relatively straightforward, but if you don't know which methyl is which (in perhaps more complex structures), then the advantage is lost.