jiadifenolide (0.24Hz/12)


FRACTIONS (manually entered): 0.068 0.932 (major structure is shown)
Rel. DFT Energies (kcal/mol): 7.335 0.000
Gaussian numbering
1H-1H Js
 -ppm- -#-   H23   H24   H25   H26   H27   H28   H29   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   H40   
  3.70 H23
  4.89 H24  -9.3
  4.23 H25    -     - 
  2.61 H26    -     -    5.9
  2.01 H27    -     -     -  -12.9
  2.18 H28    -     -     -     -     - 
  1.81 H29    -     -     -     -     -    5.8
  1.57 H30    -     -     -     -     -   12.3 -12.6
  2.09 H31    -     -     -     -     -     -    1.6   5.5
  2.04 H32    -     -     -     -     -     -    6.2  12.1 -13.4
  1.39 H33    -     -     -     -     -    7.2    -     -     -     - 
  1.39 H34    -     -     -     -     -    7.2    -     -     -     -     - 
  1.39 H35    -     -     -     -     -    7.2    -     -     -     -     -     - 
  3.49 H36    -     -     -     -     -     -     -     -     -     -     -     -     - 
  1.65 H37    -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  1.31 H38    -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  1.31 H39    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  1.31 H40    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 

13C-1H Js
 -ppm- -#-   H23   H24   H25   H26   H27   H28   H29   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   H40   
 48.93 C1   -0.6  -2.5   4.1    -     -     -     -     -    0.7   1.8    -     -     -     -     -   -3.9  -3.9  -3.9
 71.78 C2  150.4 158.1    -     -     -     -     -     -     -     -     -     -     -     -     -    7.1   7.1   7.1
176.68 C4    1.3   6.1    -    1.0    -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 75.73 C5     -    2.8  -2.7   5.6   1.7    -     -     -     -     -     -     -     -     -     -    3.3   3.3   3.3
 77.83 C6     -     -  161.1  -4.5    -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 31.86 C7     -     -   -1.2 136.8 137.2   4.8    -     -     -     -     -     -     -     -     -     -     -     - 
 60.86 C8     -     -    4.6  -3.6  -3.3  -4.6   8.0   1.7   4.6    -    4.0   4.0   4.0    -     -     -     -     - 
 96.13 C9    4.8   4.4    -    8.5   1.9    -    8.4   1.5  -5.1  -1.2    -     -     -     -     -    4.4   4.4   4.4
 42.18 C10    -     -     -    1.7   1.1 126.3  -2.7  -3.7   8.0   1.8  -4.1  -4.1  -4.1    -     -     -     -     - 
 32.51 C11    -     -     -     -     -   -4.3 134.2 130.0  -2.8  -4.0   5.2   5.2   5.2    -     -     -     -     - 
 34.55 C12    -     -     -     -     -    1.7  -2.2  -3.9 136.5 128.8    -     -     -     -     -    0.7   0.7   0.7
 98.33 C13    -     -    5.4   1.5   7.4   6.0    -     -    0.6    -     -     -     -     -     -     -     -     - 
 13.76 C15    -     -     -     -     -   -4.4   1.2   3.3    -     -  129.6 129.6 129.6    -     -     -     -     - 
172.28 C17    -     -     -     -     -     -     -     -     -    0.6    -     -     -     -     -     -     -     - 
 19.65 C21   5.0   0.9    -     -     -     -     -     -     -    0.6    -     -     -     -     -  131.2 131.2 131.2
 -ppm- -#-   H23   H24   H25   H26   H27   H28   H29   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   H40   
1H data (JH-H abs sorted)

4.89 (9.3)
4.23 (5.9)
3.70 (9.3)
3.49
2.61 (12.9, 5.9)
2.18 (12.3, 7.2, 7.2, 5.8)
2.09 (13.4, 5.5, 1.6)
2.04 (13.4, 12.1, 6.2)
2.01 (12.9)
1.81 (12.6, 6.2, 5.8, 1.6)
1.65
1.57 (12.6, 12.3, 12.1, 5.5)
1.39 (7.2)
1.31
13C data
  4 176.7 (6.1, 1.3, 1.0)
 17 172.3 (0.6)
 13  98.3 (7.4, 6.0, 5.4, 1.5)
  9  96.1 (8.5, 8.4, -5.1, 4.8)
  6  77.8 (161.1, -4.5)
  5  75.7 (5.6, 3.3, 3.3, 3.3)
  2  71.8 (158.1, 150.4, 7.1, 7.1)
  8  60.9 (8.0, 4.6, -4.6, 4.6)
  1  48.9 (4.1, -3.9, -3.9, -3.9)
 10  42.2 (126.3, 8.0, -4.1, -4.1)
 12  34.5 (136.5, 128.8, -3.9, -2.2)
 11  32.5 (134.2, 130.0, 5.2, 5.2)
  7  31.9 (137.2, 136.8, 4.8, -1.2)
 21  19.6 (131.2, 131.2, 131.2, 5.0)
 15  13.8 (129.6, 129.6, 129.6, -4.4)