Table 3.

NMR data of IPP and DMAPP

Position	Chemical shifts, ppm			Coupling constants, Hz					Correlation pattern
	1H*	13C*	31P†	JPC	JHH	JPP	JPH	JCC‡	HMQC‡	HMQC-TOCSY‡
IPP (metabolite A)
1	4.00	63.0		4.9	6.6		6.6	34	1	1, 2
2	2.31	37.4		8.0	6.7			40, 40	2	2, 1
3		142.9						71, 41, 41
4	4.73	111.2						71	4
5	1.68	21.6						41	5
P			−7.8			nd
P			−11.9			19.5
DMAPP (metabolite C)
1	4.45	61.4		3.6	6.6		6.6	47	1	1, 2
2	5.43	119.2		9.0	7.2			75, 48	2	2, 1
3		139.0						nd
4	1.75	24.5						42	4
5	1.71	16.7						41	5
P			−9.1			21.7
P			−6.4			21.5

nd, not determined. 

^*Referenced to external trimethylsilylpropane sulfonate. 

^† Referenced to external 85% orthophosphoric acid. 

^‡ Observed with [U-¹³C₅]DMAPP.