FRACTIONS (manually entered): 0.823 0.177 (major structure is shown)
Rel. DFT Energies (kcal/mol): 0.735 0.000

Gaussian numbering

¹H-¹H Js
 -ppm- -#-   H21   H22   H23   H24   H25   H27   H28   H29   H30   H31   H32   H33   H36   H37   H38   H39   H40   H41   H42   H43   H44   H45   
  2.01 H21
  2.01 H22    - 
  2.01 H23    -     - 
  6.64 H24  -1.5  -1.5  -1.5
  4.00 H25   0.9   0.9   0.9   6.1
  4.84 H27    -     -     -     -     - 
  3.90 H28    -     -     -     -     -     - 
  0.95 H29    -     -     -     -     -    0.8    - 
  0.95 H30    -     -     -     -     -    0.8    -     - 
  0.95 H31    -     -     -     -     -    0.8    -     -     - 
  2.52 H32    -     -     -     -     -     -     -     -     -     - 
  2.07 H33    -     -     -     -     -     -    4.9    -     -     -  -15.2
  1.31 H36    -     -     -     -     -     -     -     -     -     -     -     - 
  1.31 H37    -     -     -     -     -     -     -     -     -     -     -     -     - 
  1.31 H38    -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  5.34 H39    -     -     -     -     -     -     -     -     -     -    7.7   4.3    -     -     - 
  2.16 H40    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  2.16 H41    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  2.16 H42    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  3.26 H43    -     -     -     -     -     -     -     -     -     -    0.7    -     -     -     -     -     -     -     - 
  3.10 H44    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -    3.9
  3.98 H45    -     -     -     -     -    0.7    -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 

¹³C-¹H Js
 -ppm- -#-   H21   H22   H23   H24   H25   H27   H28   H29   H30   H31   H32   H33   H36   H37   H38   H39   H40   H41   H42   H43   H44   H45   
 15.54 C1  130.3 130.3 130.3   5.3    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
138.23 C2   -6.5  -6.5  -6.5  -0.7   4.9    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
145.04 C3    6.1   6.1   6.1 164.9  -6.0   0.7    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 70.57 C4     -     -     -    2.0 145.7   1.4   7.5   5.6   5.6   5.6    -     -     -     -     -     -     -     -     -     -     -     - 
 51.32 C5     -     -     -    5.1  -1.2  -4.0    -   -3.6  -3.6  -3.6    -     -    3.8   3.8   3.8   3.6    -     -     -     -     -     - 
 74.40 C6     -     -     -     -    6.6 146.3    -    4.2   4.2   4.2    -     -     -     -     -     -     -     -     -     -     -     - 
202.69 C7    3.8   3.8   3.8  11.4  -0.7  -4.0    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 81.35 C8     -     -     -     -    1.1    -  159.5    -     -     -   -4.3  -2.2    -     -     -    1.8    -     -     -    1.0   1.6    - 
 10.32 C10    -     -     -     -    1.8   5.2    -  129.2 129.2 129.2    -     -     -     -     -     -     -     -     -     -     -     - 
 37.70 C12    -     -     -     -     -     -     -     -     -     -  136.0 133.0    -     -     -     -     -     -     -     -     -     - 
 65.14 C13    -     -     -     -     -     -   -3.4    -     -     -    5.0   0.6   4.3   4.3   4.3   5.8    -     -     -   -2.4  -2.1    - 
 52.37 C14    -     -     -     -    1.0   1.9   3.4   3.7   3.7   3.7   3.1   0.6  -4.4  -4.4  -4.4  -1.6    -     -     -    0.8   1.0    - 
  7.01 C15    -     -     -     -     -     -    0.6    -     -     -     -     -  131.4 131.4 131.4    -     -     -     -     -     -     - 
 74.26 C16    -     -     -     -     -     -    8.3    -     -     -     -   -6.0   4.0   4.0   4.0 154.3    -     -     -     -     -     - 
170.77 C18    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -    4.0  -6.1  -6.1  -6.1    -     -     - 
 20.21 C19    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -  131.8 131.8 131.8    -     -     - 
 46.24 C35    -     -     -     -     -     -    1.3    -     -     -    0.9    -     -     -     -     -     -     -     -  175.0 169.7    - 
 -ppm- -#-   H21   H22   H23   H24   H25   H27   H28   H29   H30   H31   H32   H33   H36   H37   H38   H39   H40   H41   H42   H43   H44   H45

¹H data (J_H-H abs sorted)

6.64 (6.1, 1.5, 1.5, 1.5)
5.34 (7.7, 4.3)
4.84 (0.8, 0.8, 0.8, 0.7)
4.00 (6.1, 0.9, 0.9, 0.9)
3.98 (0.7)
3.90 (4.9)
3.26 (3.9, 0.7)
3.10 (3.9)
2.52 (15.2, 7.7, 0.7)
2.16
2.07 (15.2, 4.9, 4.3)
2.01 (1.5, 0.9)
1.31
0.95 (0.8)

¹³C data

  7 202.7 (11.4, -4.0, 3.8, 3.8)
 18 170.8 (-6.1, -6.1, -6.1, 4.0)
  3 145.0 (164.9, 6.1, 6.1, 6.1)
  2 138.2 (-6.5, -6.5, -6.5, 4.9)
  8  81.4 (159.5, -4.3, -2.2, 1.8)
  6  74.4 (146.3, 6.6, 4.2, 4.2)
 16  74.3 (154.3, 8.3, -6.0, 4.0)
  4  70.6 (145.7, 7.5, 5.6, 5.6)
 13  65.1 (5.8, 5.0, 4.3, 4.3)
 14  52.4 (-4.4, -4.4, -4.4, 3.7)
  5  51.3 (5.1, -4.0, 3.8, 3.8)
 35  46.2 (175.0, 169.7, 1.3, 0.9)
 12  37.7 (136.0, 133.0)
 19  20.2 (131.8, 131.8, 131.8)
  1  15.5 (130.3, 130.3, 130.3, 5.3)
 10  10.3 (129.2, 129.2, 129.2, 5.2)
 15   7.0 (131.4, 131.4, 131.4, 0.6)

7-hydroxy-trichothecolone acetate (0.18Hz/6)