Table 1. ¹H (600 MHz) and ¹³C NMR (150 MHz) data of 1 in CDCl₃.

position		δC, Type		δH (J in Hz)	COSY	1H–13C HMBC	1H–15N HMBC
N-(1,1-dimethyl-1-allyl)-β–OH-Trp	1	171.4	C
	2	54.5	CH	4.63, m	3, 8’	1, 3, 5	8’
	3	69.3	CH	5.33, d(4.9)	2	1, 2, 4, 5, 6	8’
	4	123.4	CH	7.32, s		2, 3, 5, 6, 11, 1	1’
	5	111.5	C
	6	127.0	C
	7	119.3	CH	7.56, d(7.6)	8	5, 6, 9, 11
	8	119.6	CH	7.06, t(7.3)	7	6, 7
	9	121.7	CH	7.13, t(7.7)	10	7, 8, 10, 11
	10	114.5	CH	7.51, d(8.4)	9	6, 8	1’
	11	135.9	C
	12	59.3	C
	13	143.8	CH	6.08, dd(17.6, 10.7)	14	12, 15, 16	1’
	14a	114.0	CH2	5.18, d(17.8)	13	12, 13, 15, 16	1’
	14b			5.23, d(10.8)	13	12, 13, 15, 16	1’
	15	27.9a	CH3	1.72, s		12, 13, 16	1’
	16	28.0a	CH3	1.73, s		12, 13, 15	1’
	8’			7.20, m	2	2, 3, 17
Val1	17	172.5	C
	18	59.4	CH	4.03, t(9.7)	19, 7’	17, 19, 20, 21, 22	7’
	19	31.3	CH	0.80, m	18, 20, 21	17, 18, 20, 21	7’
	20	20.0a	CH3	0.63, d(6.5)	19	18, 19, 21
	21	18.8	CH3	0.66, d(6.5)	19	18, 19, 20
	7’			8.20, d(9.2)	18	17, 18, 22
N-Me-Leu1	22	168.7	C
	23	59.0	CH	4.79, dd(10.4, 3.3)	24a, 24b	22, 24, 25, 6’	6’
	24a	38.9	CH2	1.13, m	23, 24b, 25	22, 23	6’
	24b			2.26, m	23, 24a, 25	22, 23, 25, 26, 27	6’
	25	25.2	CH	1.49, m	24a, 24b, 26, 27	23, 24, 26, 27
	26	22.6	CH3	0.89, d(6.9)	25	24, 25, 27
	27	22.6	CH3	0.93, t(6.9)	25	24, 25, 26
	6’	29.7		2.82, s		28, 23	6’
Val2	28	170.7	C
	29	55.3	CH	4.43, t(8.3)	30, 5′	28, 30, 31, 32	5′
	30	31.1	CH	2.22, m	29, 31, 32	28, 29, 31, 32	5′
	31	20.1a	CH3	0.97, d(6.6)	30	29, 30, 32
	32	19.3	CH3	1.09 d,(6.6)	30	29, 30, 31
	5′			8.09, d(7.2)	29	29, 30, 33
β-OMe-Phe	33	170.0	C
	34	56.7	CH	4.88, t(4.8)	35, 4’	33, 35, 36, 43	4’
	35	80.5	CH	5.10, d(5.3)	34	33, 34, 36, 37–41, 42	4’
	36	135.2	C
	37–41	127.0–128.8	CH	7.19–7.25, m		35, 36, 37–41
	42	57.8	CH3	3.34, s		35
	4’			7.11, d(4.6)	34	33, 34, 35, 43
Val3	43	171.0	C
	44	60.3	CH	4.63, m	45, 3′	43, 45, 46, 47, 48	3′
	45	32.0	CH	1.93, m	44, 46, 47	43, 44, 46, 47	3′
	46	18.1	CH3	0.73, d(6.9)	45	44, 45, 47
	47	20.2a	CH3	0.93, t(6.9)	45	44, 45, 46
	3′			8.60, d(10.4)	44	44, 48
N-Me-δ−OH-Leu2	48	169.4	C
	49	59.6	CH	4.74, d(11.1)	50a, 50b	1, 48, 50, 51, 2’	2’
	50a	32.7	CH2	0.33, m	49, 50b, 51	48, 49, 51, 52, 53	2’
	50b			2.20, m	49, 50a, 51	48, 49, 51, 52, 53	2’
	51	33.5	CH	1.40, m	50a, 50b, 52, 53	49, 50, 52, 53
	52a	66.4	CH2	3.14, m	51, 52b	50, 51, 53
	52b			3.18, m	51, 52a	50, 51, 53
	53	17.7	CH3	0.66, d(6.5)	51	50, 51
	2’	30.1		2.74, s		1, 49	2’

^aOverlapping signals may be interchanged.