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. 2019 Oct 30;9(11):672. doi: 10.3390/biom9110672

Table 1.

1H and 13C NMR data for 4 in pyridine-d5.

Position δCa, Type δHb, Mult (J in Hz) Position δCa, Type δHb, Mult (J in Hz)
Val-1 1 174.6, C Val-6 38 173.0, C
2 58.1, CH 4.72, dd (9.0, 7.5) 39 54.4, CH 4.96, dd (9.5, 9.5)
2-NH 9.17, d (9.0) 39-NH 9.46, d (9.5)
3 33.0, CH 2.22, m 40 31.8, CH 2.42, m
4 18.9, CH3 1.13, mc 41 19.7, CH3 1.14, d (7.0)
5 18.8, CH3 0.99, d (7.0) 42 18.9, CH3 1.03, d (7.0)
Phe-2 6 172.8, C N-Me-Leu-7 43 171.7, C
7 56.8, CH 5.49, ddd (9.5, 8.0, 4.5) 44 54.7, CH 5.68, dd (7.5, 7.5)
7-NH 10.40, d (8.0) 45a 39.0, CH2 1.75, m
8a 38.2, CH2 3.80, dd (14.0,4.0) 45b 1.58, m
8b 3.28, dd (14.0, 9.5) 46 25.1, CH 1.38, m
9 139.3, C 47 23.1, CH3 0.69, d (6.5)
10 129.8, CH 7.34, d (7.5) 48 21.9, CH3 0.66, d (6.5)
11 128.9, CH 7.40, dd (7.5, 7.0) 49 31.3, CH3 3.53, s
12 126.7, CH 7.24, dd (7.0, 7.0) Val-8 50 173.6, C
13 128.9, CH 7.40, dd (7.5, 7.0) 51 55.7, CH 5.28, dd (8.5, 8.5)
14 129.8, CH 7.34, d (7.5) 51-NH 8.08, d (8.5)
Val-3 15 174.2, C 52 31.1, CH 2.58, m
16 58.6, CH 5.15, dd (9.5, 9.5) 53 19.9, CH3 1.16, d (7.0)
16-NH 8.04, d (9.5) 54 19.2, CH3 1.20, d (6.5)
17 32.8, CH 2.66, m N-Me-Thr-9 55 170.6, C
18 20.2, CH3 1.11, d (7.0) 56 62.4, CH 5.57, d (3.5)
19 19.9, CH3 1.31, d (7.0) 57 66.6, CH 5.07, qd (6.5, 3.5)
N-Me-4-OMe-Trp-4 20 169.8, C 58 20.5, CH3 1.35, d (6.5)
21 70.7, CH 4.60, dd (11.0, 4.5) 59 34.8, CH3 3.71, s
22a 27.2, CH2 4.45, dd (13.5, 4.5) Thr-10 60 171.3, C
22b 4.33, dd (13.5, 11.0) 61 52.6, CH 5.94, dd (9.0, 2.5)
23 112.9, C 61-NH 10.31, d (9.0)
24 124.3, CH 7.19, d (1.5) 62 69.4, CH 6.10, qd (6.5, 2.5)
24-NH 11.80, d (1.5) 63 16.7, CH3 1.56, d (6.5)
25 139.6, C Val-11 64 172.6, C
26 105.9, CH 7.30, d (7.5) 65 59.1, CH 5.29, dd (8.5, 8.5)
27 122.8, CH 7.27, dd (7.5, 7.5) 65-NH 9.92, d (8.5)
28 99.6, CH 6.68, d (7.5) 66 31.5, CH 2.27, m
29 154.9, C 67 19.5, CH3 0.94, d (7.0)
29-OMe 55.5, CH3 3.85, s 68 18.8, CH3 0.93, d (6.5)
30 118.5, C N-Me-Val-12 69 168.1, C
31 40.9, CH3 2.51, s 70 67.9, CH 4.33, d (6.0)
N-Me-Val-5 32 169.5, C 71 30.9, CH 2.64, m
33 71.0, CH 3.21, d (8.5) 72 19.3, CH3 1.25, d (7.0)
34 29.0, CH 3.03, m 73 18.5, CH3 1.19, d (7.0)
35 21.9, CH3 1.22, d (6.5) 74 32.4, CH3 2.99, s
36 19.7, CH3 1.02, d (6.5)
37 40.0, CH3 3.20, s

a 800 MHz, b 200 MHz, c overlapped.