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. 2022 Mar 10;25(4):104030. doi: 10.1016/j.isci.2022.104030

Table 1.

The 1H NMR (500 MHz) and13C NMR (125 MHz) data of necbergamotenoic acid A (1), necbergamotenoic acid B (2) and its ionized form (2′)

No 1a
2b
2′b
δH mult. (J in Hz) δC δH mult. (J in Hz) δC δH mult. (J in Hz) δC
1a 1.28, d (8.0) 29.7 1.23, d (8.5) 31.9 1.21, d (8.0) 32.0
1b 2.28, dd (8.0, 6.0) 2.38, dd (8.5, 6.0) 2.36, m
2 2.26, d (6.0) 43.5 2.30, m 44.0 2.30–2.32c, m 43.8
3 146.1 145.0 145.0
4 5.15, brs 116.5 5.27, d (1.5) 117.8 5.26, brs 117.9
5a 2.61, m 31.7 2.20, m 31.9 2.20, m 32.0
5b 2.24, m 2.23, m
6 2.57, m 39.3 2.36, m 41.0 2.30–2.32c, m 41.2
7 52.9 45.0 45.0
8a 2.15, brt (6.0) 33.4 1.95, dd (15.0, 3.5) 42.2 1.95, dd (15.0, 4.0) 42.8
8b 2.05, dd (15.0, 9.5) 1.98, dd (15.0, 8.5)
9 2.37, m 24.9 4.70, ddd (9.5, 8.5, 3.5) 67.1 4.63, ddd (9.5, 8.5, 4.0) 67.3
10 6.81, t (6.0) 144.9 6.74, dq (8.5, 1.0) 145.9 6.53, dq (9.5, 1.0) 141.1
11 128.0 128.3 133.7
12 173.7 171.6 177.6
13 1.78, s 12.2 1.88, d (1.0) 12.8 1.87, d (1.0) 14.1
14a 181.6 3.72, d (10.5) 63.7 3.71, d (10.5) 63.9
14b 3.37, d (10.5) 3.30, d (10.5)
15 1.71, d (1.0) 22.6 1.73, d (1.5) 22.8 1.73, d (1.5) 22.8
a

Recorded in CDCl3.

b

Recorded in CD3OD.

c

Overlapped.