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. 2024 Jul 10;80(Pt 8):407–411. doi: 10.1107/S2053229624006144

Table 1. NMR spectroscopic data for Isororidin A [400 (1H) and 100 MHz (13C), δ ppm]a.

Position (Scheme 1) 1H NMR (J in Hz) 13C NMR COSY HMBC NOESY
2 3.74 (d, 5.1) 80.4 3b 4, 5, 12 3′, 13a
3 b: 2.14 (overlap by H-3′) 35.7 2, 4 2, 4  
  a: 2.47 (dd, 8.2, 15.2)     2, 5, 12  
4 5.84 (dd, 4.5, 8.2) 76.0 3 2, 3, 5, 6, 12, 11′ 11
5 Cq 50.5      
6 Cq 45.0      
7 1.87 (m, 2H) 21.3 8 6, 8, 9, 11 13, 14
8 a: 1.93 (d, 8.0) 28.7 7 6,7, 9, 10  
  b: 1.98 (m)        
9 Cq 141.7      
10 5.41 (d, 5.4) 119.7 11, 16 6, 8, 11, 16  
11 3.72 (br d, 5.4) 68.5 10 7, 10, 15 4
12 Cq 66.4      
13 2.86 (d, 4.0) 48.5   2, 5, 12 14
  3.05 (d, 4.0)        
14 0.81 (s) 8.0 , 4, 5, 6, 12 2′, 3′, 15, 12′
15 4.32 (d, 12.2) 64.8 15 5, 6, 7, 1′ 14
  4.46 (d, 12.2)     5, 6, 7, 11, 1′  
16 1.72 (s) 23.3 10 8, 9, 10  
1′ CO 175.6      
2′ 4.04 (d, 4.0) 76.7 3′ 1′, 4′, 12′ 14, 3′, 12′
3′ 2.08 (m 37.7 2′, 12′ 1′, 2′ 14, 2′
4′ 1.58 (m) 34.9 4′, 5′ 3′, 5′, 12′  
  1.73 (m)     2′, 3′, 5′  
5′ 3.50 (ddd, 5.2, 8.7, 9.1) 70.9 4′, 5′ 3′, 4′, 6′  
  3.58 (ddd, 5.2, 9.6, 9.8)        
6′ 3.82 (m) 84.6 7′, 13′ 5′, 7′, 8′, 14′ 8′, 14′
7′ 6.17 (dd, 3.0, 15.4) 142.3 6′, 8′ 6′, 8′, 9′ 13′, 14′
8′ 7.60 (ddt, 11.4, 15.4, 1.1) 126.8 7′, 9′ 6′, 9′, 10′ 14, 3′, 10′, 12′
9′ 6.75 (t, 11.4) 145.5 8′, 10′ 7′, 8′, 11′ 7′
10′ 5.76 (d, 11.2) 117.9 9′ 8′, 9′, 11′ 14
11′ CO 168.1      
12′ 1.09 (d, 6.8) 15.1 3′ 2′, 3′, 4′ 14, 2′, 3′, 8′
13′ 3.69 (m) 71.0 6′, 14′ 6′, 14′ 7′, 8′, 14′
14′ 1.16 (d, 6.4) 18.4 13′ 6′, 13′ 6′, 7′, 8′,13′

Note: (a) the assignments were based on 1H–1H COSY, HSQC–DEPT and HMBC experiments, and recorded in MeOD-d4.