Table 3. Experimental and GIPAW^a-Calculated ¹³C and ¹H NMR Chemical Shifts, δ (in ppm), for TFM^RT.

	δ(1H)		δ(13C)
structure (position)	exptl	GIPAW	exptl	GIPAW
1	1.5	1.7b	22.3	23.6
2			191.5	194.4
3			80.6	80.5
4			168.6	166.2
5			141.3	141.7
6	6.1	6.1b	120.5	118.5b
7	6.4	6.2b	125.6	126.3b
8			125.6	122.5
9			124.8	138.3
10			116.5	120.2
–NH–	8.1	8.3
–OH	15.2	15.2

^aThe GIPAW-calculated chemical shifts were determined from the GIPAW-calculated shieldings (see Table S4) using the following equations: δ(¹H) = −0.910σ(¹H) + 27.0 (ppm) and δ(¹³C) = −0.969σ(¹³C) + 167.1 (ppm). Values were obtained after DFT-D geometry optimization, with the unit cell allowed to vary.

^bThe average of the distinct ¹H and ¹³C chemical shifts is presented.