Table 5.

The chemical shifts (ppm) and associated error (Hz) obtained by fitting the ¹H spectra of DON are in the various solvents.

		Chemical Shift (ppm) ± Error (Hz)
1H	CDCl3		DMSO-d6	Acetone-d6	THF-d4	Methanol-d4
2	3.671 (±0.002)b		$3.400$c (±0.003)	3.499 (±0.004)	$3.391$ (±0.067)	3.545 (±0.005)
3	4.577 (±0.002)		$\underset{\_}{4.180}$ (±0.004)	4.401 (±0.009)	$\underset{\_}{4.277}$ (±0.068)	4.378 (±0.004)
3OH	2.066 (±0.001)		5.114 (±0.003)	4.270 (±0.004)	4.282 (±0.072)	N.O.
4α	2.129 (±0.001)		$\underset{\_}{1.770}$ (±0.003)	$1.943$ (±0.004)	$1.861$ (±0.065)	$1.969$ (±0.005)
4β	2.247 (±0.002)		$\underset{\_}{2.461}$ (±0.003)	$\underset{\_}{2.530}$ (±0.004)	$\underset{\_}{2.451}$ (±0.074)	$\underset{\_}{2.464}$ (±0.004)
7	4.876 (±0.002)		4.653 (±0.003)	4.833 (±0.009)	4.758 (±0.006)	4.810(±0.005)
7OH	3.861 (±0.002)		4.858 (±0.003)	4.041 (±0.006)	4.146 (±0.006)	N.O.
10	6.652 (±0.002)		6.555 (±0.003)	6.612 (±0.007)	6.513 (±0.007)	6.614(±0.004)
11	4.843 (±0.002)		$4.922$ (±0.003)	$5.072$ (±0.006)	$4.990$ (±0.006)	$4.959$ (±0.004)
13α	3.195 (±0.001)		$\underset{\_}{2.916}$ (±0.003)	3.056 (±0.014)	$2.992$ (±0.006)	3.110(±0.005)
13β	3.121 (±0.001)		3.041 (±0.003)	3.063 (±0.013)	$2.917$ (±0.006)	3.073(±0.005)
14	1.170 (±0.001)		$0.990$ (±0.002)	1.114 (±0.005)	1.061 (±0.005)	1.123 (±0.003)
15α	3.932 (±0.002)		$3.639$ (±0.003)	3.838 (±0.073)	$3.702$(±0.005)	$3.779$(±0.005)
15β	3.778 (±0.002)		3.414 (±0.003)	3.728 (±0.055)	3.603(±0.005)	3.697(±0.005)
15OH	1.759 (±0.002)		4.631 (±0.003)	3.801 (±0.086)	3.778(±0.005)	N.O.
16	1.930 (±0.001)		$1.734$ (±0.002)	1.824 (±0.005)	$1.776$ (±0.005)	1.846 (±0.003)
RMSa

^aTypically 4200 transition were assigned in total. RMS, Root mean square deviation. The largest absolute difference was typically below 0.1 Hz.

^bThe simulations give chemical shifts in Hz units with standard deviation of less than 0.002 to 0.1 Hz. This amounts 5–7 significant figures; therefore, when converting to ppm the shifts should have be recorded from 4 to 6 decimal places. In this case the errors are given in Hz units, as in ppm the error would be 0 up to the third decimal place.

^cRed indicated increase and blue a decrease in chemical shift with respect to CDCl₃. The more significant changes are underlined.