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. 2018 Jun 26;16(7):220. doi: 10.3390/md16070220

Table 3.

NMR Spectroscopic data (700 MHz, DMSO-d6) for cyanopeptolin CP985 [Thr+Tyr+Ahp+Phe+MeTyr+Val]Asp+BA.

Unit Position δC δH (J in Hz) ROESY HMBC a
BA 1
2
3
4		 172.9, C
37.7, CH2
19.2, CH2
14.2, CH3 		2.11, m
1.56, m
0.89, t (7.2, 7.2)		 Asp-NH BA-1, BA-3, BA-4
BA-1, BA-2, BA-4
BA-2
Asp 1
2
3a
3b
4
NH		 171.7, C
49.9, CH
36.1, CH2
172.4, C		 4.58, dd (8.0, 5.0)
2.65, m
2.46, m
8.26, m		 Thr-NH Asp-4
Thr1 1
2
3
4
NH		 168.9, C
54.7, CH
72.6, CH
18.0, CH3 		4.52, d (10.0)
5.36, q (6.8, 6.9, 6.8)
1.16, d (7.2)
7.52, d (9.3)		 Tyr-NH
Tyr-NH
Asp-2		 Thr-1, Asp-1
Val-1
Thr-2, Thr-3
Tyr2 1
2
3a
3b
1’
2′/6′
3′/5′
4′
NH		 169.9, C
54.2, CH
35.5, CH2
128.5, C
130.1, CH
115.5, CH
156.1, C		 4.31, m
3.11, m
2.55, m
6.89, d (8.4)
6.58, d (8.4)
8.46, d (8.8)		 Ahp-NH
Thr-2, Thr-3		 Tyr-2, Tyr-1′
Tyr-1′
Tyr-4′
Thr-1
Ahp3 1
2
3
4
5
NH
OH		 169.0, C
49.4, CH
22.0, CH2
21.9, CH2
74.1, CH		 3.62, m
2.41, m
1.64, m
5.06, brs
7.06, d (8.8)
5.99, d (3.1)		 Ahp-NH
Phe-3a, Phe-3b
Tyr-2, Ahp-3		 Ahp-1, Ahp-3
Ahp-2
Ahp-1
Tyr-1
Phe4 1
2
3a
3b
1′
2′/6′
3′/5′
4′		 170.8, C
50.7, CH
35.8, CH2
137.2, C
129.9, CH
128.2, CH
126.7, CH		 4.76, dd (7.1, 4.6)
2.88, t (12.9, 12.9)
1.81, dd (10.4, 3.9)
6.84, d (7.0)
7.19, t (7.3, 7.3)
7.14, d (7.0)		 Ahp-5 Phe-2, Phe-1′, Phe-2′/6′
Phe-3a, Phe-3b, Phe-4′
Phe-1′
Phe C2′/6′
MeTyr5 1
2
3
1′
2′/6′
3′/5′
4′
NCH3
OH		 169.4, C
61.3, CH
33.3, CH2
128.2, C
130.9, CH
115.5, CH
156.7, C
33.3, CH3 		4.89, dd (8.9, 2.5)
3.10, m
7.00, d (8.4)
6.78, d (8.4)
2.71, s
9.33, s		 Val-NH MeTyr-1′
MeTyr-1′, MeTyr-3′/5′
MeTyr-2′/6′, MeTyr-4′
MeTyr-2, Phe-1
MeTyr-3′/5′, MeTyr-4′
Val6 1
2
3
4
5
NH		 172.4, C
56.3, CH
31.4, CH
19.7, CH3
17.7, CH3 		4.63, dd (4.9, 4.6)
2.02, m
0.84, d (6.6)
0.71, d (6.6)
7.39, d (9.7)		 MeTyr-2 Val-2, Val-3, Val-5
Val-2, Val-3, Val-4
MeTyr-1

a HMBC correlations are given from proton(s) stated to the indicated carbon atom.