Table 3.

The calculated PAs and ETEs of the studied lignans.

Comp.	X-H (X=C, O) position	PAs (kcal.mol−1)			ETEs (kcal.mol−1)
		Gas phase	Water	Ethanol	Gas phase	Water	Ethanol
1	O4′-H	341.6	296.3	297.8	53.9	100.0	89.5
	O4-H	243.7	298.4	299.9	52.9	96.7	95.2
	C7′-H	363.4	230.4	331.4	30.8	64.8	63.7
2	O4-H	338.1	295.7	297.0	55.0	97.4	96.1
3	O4-H	344.7	299.9	301.4	53.9	98.1	96.7
	O4′-H	342.0	298.5	299.9	58.2	99.7	98.4
	C7′-H	375.7	337.9	339.1	21.6	60.0	58.7
4	O4-H	339.9	300.0	301.4	60.0	98.5	97.2
	O4′-H	342.4	300.8	302.2	57.1	94.6	93.4
5	O4-H	339.3	303.3	304.5	60.9	95.1	94.4
	O4′-H	335.3	299.0	300.2	64.4	100.3	99.2
	C7′-H	373.6	338.7	339.8	25.9	60.7	59.6
6	O4′-H	335.7	294.5	295.8	57.7	99.1	97.8
7	O4-H	342.6	297.9	299.3	56.1	100.4	99.0
	C2-H	377.5	337.7	339.0	16.6	56.4	55.1
8	O4-H	342.8	299.7	301.2	56.3	98.4	97.0
	O4′-H	343.7	303.1	304.4	54.8	94.7	93.4
	C7′-H	364.7	331.1	332.2	31.8	66.0	64.9
9	O4-H	338.8	293.9	295.3	54.1	99.5	98.0
	O4′-H	342.7	295.6	297.1	51.2	97.6	96.1
10	O4-H	348.4	297.5	297.1	50.9	97.9	98.4
	O4′-H	342.8	299.6	301.0	56.3	94.5	93.3
	O11-H	341.0	300.6	301.9	75.0	115.9	114.6
	C12-H	374.3	338.4	339.5	21.0	56.6	55.5