FRACTIONS (manually entered): 0.750 0.250 (major structure is shown)
Rel. DFT Energies (kcal/mol): 0.482 0.000

Gaussian numbering

¹H-¹H Js
 -ppm- -#-   H21   H22   H23   H24   H25   H26   H27   H28   H29   H30   H31   H32   H33   H36   H37   H38   H39   H40   H41   H42   H43   H44   
  1.92 H21
  1.92 H22    - 
  1.92 H23    -     - 
  6.52 H24  -1.5  -1.5  -1.5
  3.94 H25   1.0   1.0   1.0   5.9
  2.33 H26    -     -     -     -    1.6
  2.96 H27    -     -     -     -     -  -15.3
  3.75 H28    -     -     -     -     -     -     - 
  0.96 H29    -     -     -     -     -     -    1.3    - 
  0.96 H30    -     -     -     -     -     -    1.3    -     - 
  0.96 H31    -     -     -     -     -     -    1.3    -     -     - 
  2.66 H32    -     -     -     -     -     -     -     -     -     -     - 
  2.08 H33    -     -     -     -     -     -     -    5.1    -     -     -  -15.3
  0.82 H36    -     -     -     -     -     -     -     -     -     -     -     -     - 
  0.82 H37    -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  0.82 H38    -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  5.33 H39    -     -     -     -     -     -     -     -     -     -     -    7.6   4.0    -     -     - 
  2.15 H40    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  2.15 H41    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  2.15 H42    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  2.86 H43    -     -     -     -     -     -     -     -     -     -     -    0.7    -     -     -     -     -     -     -     - 
  3.09 H44    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -    3.5

¹³C-¹H Js
 -ppm- -#-   H21   H22   H23   H24   H25   H26   H27   H28   H29   H30   H31   H32   H33   H36   H37   H38   H39   H40   H41   H42   H43   H44   
 16.34 C1  129.9 129.9 129.9   5.5    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
140.51 C2   -6.4  -6.4  -6.4  -1.1   4.6   2.6   0.7    -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
140.42 C3    6.1   6.1   6.1 164.0  -5.7    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 69.83 C4     -     -     -    2.0 143.7   6.9   2.0   7.3   5.4   5.4   5.4    -     -     -     -     -     -     -     -     -     -     - 
 46.10 C5     -     -     -    5.5  -0.9  -3.0  -4.7    -   -3.5  -3.5  -3.5    -     -    3.9   3.9   3.9   3.5    -     -     -     -     - 
 42.13 C6     -     -     -     -    4.8 135.5 125.3    -    4.5   4.5   4.5    -     -     -     -     -     -     -     -     -     -     - 
197.58 C7    3.8   3.8   3.8  10.5  -0.6  -5.9  -6.7    -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 80.13 C8     -     -     -     -    1.1    -     -  159.4    -     -     -   -4.2  -2.3    -     -     -    1.9    -     -     -    1.1   1.6
 16.12 C10    -     -     -     -    2.0   2.6   8.1    -  128.3 128.3 128.3    -     -     -     -     -     -     -     -     -     -     - 
 38.15 C12    -     -     -     -     -     -     -     -     -     -     -  136.6 133.1    -     -     -     -     -     -     -     -     - 
 65.04 C13    -     -     -     -     -     -     -   -3.4    -     -     -    5.0   0.6   4.4   4.4   4.4   5.9    -     -     -   -2.2  -2.1
 50.82 C14    -     -     -    0.7   0.8   1.2   2.0   3.5   3.8   3.8   3.8   2.9   0.7  -4.2  -4.2  -4.2  -1.4    -     -     -    0.7   1.0
  5.25 C15    -     -     -     -     -     -     -    0.6    -     -     -     -     -  130.2 130.2 130.2    -     -     -     -     -     - 
 74.76 C16    -     -     -     -     -     -     -    8.1    -     -     -     -   -6.0   3.7   3.7   3.7 155.1    -     -     -     -     - 
170.95 C18    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -    3.7  -6.1  -6.1  -6.1    -     - 
 20.03 C19    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -  131.9 131.9 131.9    -     - 
 46.87 C35    -     -     -     -     -     -     -    1.4    -     -     -    0.9    -     -     -     -     -     -     -     -  171.1 171.2
 -ppm- -#-   H21   H22   H23   H24   H25   H26   H27   H28   H29   H30   H31   H32   H33   H36   H37   H38   H39   H40   H41   H42   H43   H44

¹H data (J_H-H abs sorted)

6.52 (5.9, 1.5, 1.5, 1.5)
5.33 (7.6, 4.0)
3.94 (5.9, 1.0, 1.0, 1.0)
3.75 (5.1)
3.09 (3.5)
2.96 (15.3, 1.3, 1.3, 1.3)
2.86 (3.5, 0.7)
2.66 (15.3, 7.6, 0.7)
2.33 (15.3, 1.6)
2.15
2.08 (15.3, 5.1, 4.0)
1.92 (1.5, 1.0)
0.96 (1.3)
0.82

¹³C data

  7 197.6 (10.5, -6.7, -5.9, 3.8)
 18 171.0 (-6.1, -6.1, -6.1, 3.7)
  2 140.5 (-6.4, -6.4, -6.4, 4.6)
  3 140.4 (164.0, 6.1, 6.1, 6.1)
  8  80.1 (159.4, -4.2, -2.3, 1.9)
 16  74.8 (155.1, 8.1, -6.0, 3.7)
  4  69.8 (143.7, 7.3, 6.9, 5.4)
 13  65.0 (5.9, 5.0, 4.4, 4.4)
 14  50.8 (-4.2, -4.2, -4.2, 3.8)
 35  46.9 (171.2, 171.1, 1.4, 0.9)
  5  46.1 (5.5, -4.7, 3.9, 3.9)
  6  42.1 (135.5, 125.3, 4.8, 4.5)
 12  38.1 (136.6, 133.1)
 19  20.0 (131.9, 131.9, 131.9)
  1  16.3 (129.9, 129.9, 129.9, 5.5)
 10  16.1 (128.3, 128.3, 128.3, 8.1)
 15   5.2 (130.2, 130.2, 130.2, 0.6)

trichothecolone-acetate (0.28Hz/9)