FRACTIONS (DFT-based): 0.362 0.638 : discorhabdinA_1.log discorhabdinA_2.log (major structure is shown)
Rel. DFT Energies (kcal/mol): 0.337 0.000

Gaussian numbering

¹H-¹H Js
 -ppm- -#-   H26   H27   H28   H29   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   
  2.73 H26
  2.96 H27 -12.1
  5.03 H28   1.2   3.9
  5.59 H29    -    0.9   1.6
  2.86 H30    -     -     -     - 
  2.81 H31    -     -     -     -  -15.7
  4.18 H32    -     -     -     -   10.4   8.1
  4.48 H33    -     -     -     -    8.0   6.3 -19.1
  7.58 H34    -     -     -     -     -     -     -     - 
  6.57 H35    -     -     -     -   -1.0  -0.6    -     -    0.9
  7.31 H36    -     -     -     -     -     -     -     -     -     - 
  2.76 H37    -     -     -     -     -     -     -     -     -     -     - 
  2.96 H38    -     -     -     -     -     -     -     -     -     -     -  -16.8
  4.56 H39   0.9    -     -     -     -     -     -     -     -     -     -    6.7  12.9

¹³C-¹H Js
 -ppm- -#-   H26   H27   H28   H29   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   
122.53 C1     -     -     -     -   -0.7    -     -     -     -    6.1    -     -     -     - 
120.03 C2     -     -     -     -    3.4   3.9  -1.8  -1.4    -    8.2    -     -     -     - 
154.95 C3     -    0.7    -     -   -0.8  -0.7   7.2   7.2    -     -     -     -     -     - 
118.00 C4    2.0   7.4    -     -     -     -   -4.0  -3.0    -     -    2.7    -     -    3.5
142.63 C5     -     -    5.7    -     -     -    2.5   2.0    -    0.6    -     -     -     - 
168.18 C6     -     -     -     -     -     -     -     -     -    0.7    -     -     -     - 
 51.52 C7   -2.2  -3.5   6.4    -     -     -     -     -     -     -    1.4   7.5   1.3  -3.3
 40.42 C8  136.3 138.3  -2.4    -     -     -     -     -     -     -    1.6    -     -    5.1
 61.15 C9   -2.7  -2.7 162.6    -     -     -     -     -     -     -     -     -     -    2.5
119.17 C11    -     -     -     -   -6.8  -6.6   4.7   6.4    -    8.7    -     -     -     - 
 19.00 C12    -     -     -     -  131.5 132.5  -3.2  -2.3    -    1.0    -     -     -     - 
 50.98 C13    -     -     -     -   -4.0  -3.4 139.5 142.9    -     -     -     -     -     - 
121.50 C16    -     -     -     -    3.5   3.4    -     -     -  187.3    -     -     -     - 
158.02 C18   1.5   1.9    -     -     -     -     -     -     -     -  169.5    -     -    0.8
117.90 C19    -     -     -     -     -     -     -     -     -     -   -6.1   3.5   0.7    - 
185.62 C20    -     -     -     -     -     -     -     -     -     -    8.0  -5.8  -6.4   0.8
 47.14 C21    -     -     -     -     -     -     -     -     -     -     -  138.9 127.8  -1.4
 57.79 C22   9.4   2.6   4.2    -     -     -   -0.8  -0.6    -     -    8.0  -3.5  -6.0 149.6
 -ppm- -#-   H26   H27   H28   H29   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39

¹H data (J_H-H abs sorted)

7.58 (0.9)
7.31
6.57 (1.0, 0.9, 0.6)
5.59 (1.6, 0.9)
5.03 (3.9, 1.6, 1.2)
4.56 (12.9, 6.7, 0.9)
4.48 (19.1, 8.0, 6.3)
4.18 (19.1, 10.4, 8.1)
2.96 (12.1, 3.9, 0.9)
2.96 (16.8, 12.9)
2.86 (15.7, 10.4, 8.0, 1.0)
2.81 (15.7, 8.1, 6.3, 0.6)
2.76 (16.8, 6.7)
2.73 (12.1, 1.2, 0.9)

¹³C data

 20 185.6 (8.0, -6.4, -5.8, 0.8)
  6 168.2 (0.7)
 18 158.0 (169.5, 1.9, 1.5, 0.8)
  3 154.9 (7.2, 7.2, -0.8, 0.7)
  5 142.6 (5.7, 2.5, 2.0, 0.6)
  1 122.5 (6.1, -0.7)
 16 121.5 (187.3, 3.5, 3.4)
  2 120.0 (8.2, 3.9, 3.4, -1.8)
 11 119.2 (8.7, -6.8, -6.6, 6.4)
  4 118.0 (7.4, -4.0, 3.5, -3.0)
 19 117.9 (-6.1, 3.5, 0.7)
  9  61.2 (162.6, -2.7, -2.7, 2.5)
 22  57.8 (149.6, 9.4, 8.0, -6.0)
  7  51.5 (7.5, 6.4, -3.5, -3.3)
 13  51.0 (142.9, 139.5, -4.0, -3.4)
 21  47.1 (138.9, 127.8, -1.4)
  8  40.4 (138.3, 136.3, 5.1, -2.4)
 12  19.0 (132.5, 131.5, -3.2, -2.3)

discorhabdin A [prianosin A] (0.33Hz/5)