Table 1.

¹H NMR (600 MHz) and ¹³C NMR Data (150 MHz) of Compound 1 in DMSO-d₆.

		major conformer 1a		minor conformer 1b
units	position	δC, type	δH, (J in Hz)	δC, type	δH, (J in Hz)
Pro	1	171.7, C		170.8, C
	2	59.2, CH	4.43, ma	58.0, CH	4.19, m
	3	29.0, CH2	2.19, m	28.4, CH2	2.16, m
			1.89, m		1.78, m
	4	24.4, CH2	1.87, (2H,m)	24.4, CH2	1.87, (2H,m)
	5	46.6, CH2	3.53, m	46.2, CH2	3.65, m
			3.41, m		3.53, m
β-OMeTyr	1	167.5, C		168.2, C
	2	53.5, CH	4.90, dd (9.2, 8.3)	53.3, CH	4.80, dd (9.2, 8.3)
	3	82.9, CH	4.30, d (9.2)	83.6, CH	4.15, d (9.2)
	1′	127.3, C		127.7, C
	2′, 6′	129.2, CH	7.11, d (8.4)	129.2, CH	7.08, d (8.4)
	3′, 5′	114.8, CH	6.71, d (8.4)	114.7, CH	6.67, d (8.4)
	4′	157.8, C		157.6, C
	3-OMe	56.2, CH3	3.03, s	56.1, CH3	2.97, s
	NH		8.23, d (8.3)		8.42, d (8.3)
N-MeThr	1	170.2, C		169.9, C
	2	62.1, CH	4.24, d (9.4)	64.7, CH	4.16, d (9.4)
	3	62.5, CH	3.69, m	62.6, CH	3.67, m
	4	20.0, CH3	0.39, d (5.8)	19.6, CH3	0.52, d (5.8)
	N-Me	30.1, CH3	2.91, s	28.7, CH3	2.65, s
Ala	1	171.8, C		172.5, C
	2	46.0, CH	4.43, m	43.6, CH	4.81, m
	3	16.2, CH3	1.23, d (6.8)	17.6, CH3	1.16, d (6.8)
	NH		7.18, m		8.41, d (7.8)
Gly	1	168.0, C		168.7, C
	2	42.5, CH2	4.02, m	41.3, CH2	3.86, m
			3.35, m		3.52, m
	NH		8.84, br t (5.5)		7.93, m
O-MeSer	1	170.2, C		170.2, C
	2	55.9, CH	4.27, m	55.8, CH	4.26, m
	3	70.7, CH2	3.91, m	70.3, CH2	3.90, m
			3.63, m		3.66, m
	3-Me	58.1, CH3	3.27, s	58.2, CH3	3.27, s
	NH		8.10, br d (4.1)		8.10, br d (4.1)
3-OHLeu	1	170.3, C		170.1, C
	2	52.8, CH	4.76, m	54.9, CH	4.75, m
	3	77.3, CH	4.90, d (10.2)	76.8, CH	5.41, d (10.3)
	4	28.3, CH	1.96, m	27.8, CH	1.95, m
	5	19.4, CH3	0.72, d (6.6)	18.8, CH3	0.79, d (6.7)
	6	19.5, CH3	0.72, d (6.6)	18.8, CH3	0.79, d (6.7)
	NH		8.24, br d (8.9)		8.68, br d (8.9)
3,4-DiMeGln	1	170.2, C		172.3, C
	2	56.3, CH	4.31, dd (9.1, 6.6)	56.9, CH	4.17, dd (9.1, 6.6)
	3	38.1, CH	1.98, m	35.1, CH	2.10, m
	4	40.8, CH	2.35, m	42.3, CH	2.56, m
	5	176.7, C		178.1, C
	3-Me	13.6, CH3	0.84, d (6.5)	15.1, CH3	0.97, d (6.5)
	4-Me	15.9, CH3	1.03, d (6.8)	14.1, CH3	1.12, d (6.8)
	NH		8.59, br d (6.6)		8.08, d (6.6)
	5-NH2		7.21, br s		7.48, br s
			6.95, br s		7.30, br s
Dab	1	168.7, C		168.3, C
	2	53.9, CH	4.57, t (6.6)	54.1, CH	4.58, t (6.6)
	3	47.8, CH	3.67, m	47.7, CH	3.66, m
	4	14.4, CH3	1.11, d (6.8)	14.6, CH3	1.12, d (6.8)
	NH		7.98, m		7.97, m
	3-NH2		NDb		ND
Aba	1	165.0, C		165.1, C
	2	129.9, C		130.0, C
	3	128.7, CH	6.42, q (6.8)	127.7, CH	6.38, q (6.8)
	4	12.9, CH3	1.68, d (6.8)	12.9, CH3	1.68, d (6.8)
	NH		9.18, br s		9.14, br s
Ser	1	170.0, C		169.8, C
	2	54.7, CH	4.37, m	55.0, CH	4.36, m
	3	61.4, CH2	3.85, m	61.6, CH2	3.84, m
			3.64, m		3.63, m
	NH		7.93, d (7.8)		7.92, d (7.8)
Dhtda	1	175.6, C		175.4, C
	2	77.0, C		77.1, C
	3	71.1, CH	4.64, d (10.2)	70.9, CH	4.64, d (10.2)
	4	126.4, CH	5.41, t (10.6)	126.5, CH	5.41, t (10.6)
	5	135.9, CH	6.03, d (12.0)	135.8, CH	6.03, d (12.0)
	6	130.8, C		130.8, C
	7	137.8, CH	5.23, d (9.3)	137.7, CH	5.23, d (9.3)
	8	33.6, CH	2.32, m	33.6, CH	2.32, m
	9	29.8, CH2	1.35, m	29.8, CH2	1.35, m
			1.22, m		1.22, m
	10	11.8, CH3	0.82, t (6.2)	11.8, CH3	0.82, t (6.2)
	2-Me	22.4, CH3	1.13, s	22.5, CH3	1.13, s
	6-Me	16.4, CH3	1.75, s	16.4, CH3	1.75, s
	8-Me	20.5, CH3	0.93, d (6.5)	20.5, CH3	0.93, d (6.5)

^aCoupling constant not determined due to signal broadening or overlapped signals.

^bChemical shifts not determined.