paucidactine E (0.16Hz/22)


FRACTIONS (manually entered): 0.525 0.475 (major structure is shown)
Rel. DFT Energies (kcal/mol): 0.097 0.000
Gaussian numbering
1H-1H Js
 -ppm- -#-   H25   H26   H27   H28   H29   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   H40   H41   H42   H43   H44   H45   H46   
  3.13 H25
  6.77 H26    - 
  7.10 H27    -    7.4
  6.63 H28    -    1.0   7.8
  7.14 H29    -    7.4   1.3   0.6
  2.82 H30    -     -     -     -     - 
  1.28 H31    -     -     -     -     -     - 
  1.88 H32    -     -     -     -     -     -  -13.1
  1.51 H33    -     -     -     -     -     -   11.8   5.2
  1.32 H34    -     -     -     -     -     -    4.4  12.1 -12.7
  1.56 H35    -     -     -     -     -     -     -     -     -     - 
  1.41 H36    -     -     -     -     -     -     -     -     -     -  -13.4
  1.33 H37    -     -     -     -     -     -     -     -     -     -    2.5   4.5
  2.06 H38    -     -     -     -     -     -     -     -     -     -    4.2  13.5 -13.3
  3.02 H39    -     -     -     -     -     -     -     -     -     -     -     -    3.0  12.4
  3.09 H40    -     -     -     -     -     -     -     -     -     -    1.3    -    1.6   4.9 -12.2
  3.25 H41    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  3.42 H42    -     -     -     -     -     -     -     -     -     -     -     -     -     -    0.9    -   -9.6
  4.57 H43    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -    3.4   5.6
  2.85 H44    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  2.47 H45    -     -     -     -     -     -     -     -     -    3.7    -     -     -     -     -     -     -     -     -    3.7
  1.65 H46   1.7    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -   11.9 -14.5

13C-1H Js
 -ppm- -#-   H25   H26   H27   H28   H29   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   H40   H41   H42   H43   H44   H45   H46   
119.80 C1     -  162.8   1.2   6.9   0.8    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
129.05 C2     -    2.0 160.5    -    7.4    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
111.04 C3     -    8.2   1.5 160.2  -1.4    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
151.50 C4     -   -1.5   8.9  -0.7   8.3    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
135.46 C5    4.6   7.9  -1.5   5.7    -     -     -     -     -     -     -     -     -     -     -     -     -     -    4.2   0.8    -     - 
123.18 C6     -    1.9   8.4  -1.3 160.3    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 67.10 C8    1.1    -     -     -     -     -   -4.1  -4.3   2.2   2.2    -     -     -     -     -     -     -     -    1.0  -4.3   2.2   1.8
 55.12 C9   -3.2    -     -     -    2.9    -    6.6   2.4    -     -    1.1    -     -     -     -     -    2.9   3.0  -1.3   5.2    -     - 
 29.25 C10    -     -     -     -     -     -  128.9 133.1  -3.7  -3.5    -     -     -     -     -     -     -     -     -    2.9    -     - 
 34.64 C11   2.5    -     -     -     -     -   -3.8  -3.8 130.6 130.0   1.4   3.3    -     -     -     -     -     -     -     -    8.8   3.4
 32.95 C12    -     -     -     -     -     -    2.1   1.8  -3.7  -3.7  -4.0  -3.5   6.5   1.3    -     -     -     -     -    1.9  -3.6  -3.2
 69.01 C13 139.6    -     -     -     -     -     -     -    9.2   3.3   6.4   1.6    -     -    1.7   6.7   4.1   3.8   2.5    -    1.3   6.9
 34.42 C14   1.8    -     -     -     -     -     -     -    2.0   2.2 129.6 124.4  -3.7  -3.6   2.0   7.0    -     -     -     -    1.7   1.6
 19.38 C15    -     -     -     -     -     -     -     -     -     -   -3.5  -3.9 129.6 127.8  -1.7  -2.8    -     -     -     -     -     - 
 46.47 C16   1.7    -     -     -     -     -     -     -     -     -    8.0   1.9  -2.2  -4.4 132.3 137.6   2.0   1.0    -     -     -     - 
 56.79 C18   3.9    -     -     -     -     -     -     -     -     -     -     -     -     -    4.1   2.2 139.7 138.6    -     -     -     - 
 88.26 C19   4.0    -     -     -   -0.7    -     -     -     -     -     -     -     -     -     -     -   -5.0    -  163.7   0.6    -     - 
 41.38 C20    -     -     -     -     -     -    3.8   6.4    -     -     -    0.9    -     -     -     -     -     -     -  140.6  -3.3  -3.6
 33.04 C21   5.0    -     -     -     -     -     -     -    3.0   7.8   2.7   7.5    -     -     -     -     -     -     -   -4.1 134.1 131.9
168.97 C22    -     -     -     -     -     -     -    1.9    -     -     -     -     -     -     -     -     -     -    4.3  -5.2   7.4   4.1
 -ppm- -#-   H25   H26   H27   H28   H29   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   H40   H41   H42   H43   H44   H45   H46   
1H data (JH-H abs sorted)

7.14 (7.4, 1.3, 0.6)
7.10 (7.8, 7.4, 1.3)
6.77 (7.4, 7.4, 1.0)
6.63 (7.8, 1.0, 0.6)
4.57 (5.6, 3.4)
3.42 (9.6, 5.6, 0.9)
3.25 (9.6, 3.4)
3.13 (1.7)
3.09 (12.2, 4.9, 1.6, 1.3)
3.02 (12.4, 12.2, 3.0, 0.9)
2.85 (11.9, 3.7)
2.82
2.47 (14.5, 3.7, 3.7)
2.06 (13.5, 13.3, 12.4, 4.2)
1.88 (13.1, 12.1, 5.2)
1.65 (14.5, 11.9, 1.7)
1.56 (13.4, 4.2, 2.5, 1.3)
1.51 (12.7, 11.8, 5.2)
1.41 (13.5, 13.4, 4.5)
1.33 (13.3, 4.5, 3.0, 2.5)
1.32 (12.7, 12.1, 4.4, 3.7)
1.28 (13.1, 11.8, 4.4)
13C data
 22 169.0 (7.4, -5.2, 4.3, 4.1)
  4 151.5 (8.9, 8.3, -1.5, -0.7)
  5 135.5 (7.9, 5.7, 4.6, 4.2)
  2 129.0 (160.5, 7.4, 2.0)
  6 123.2 (160.3, 8.4, 1.9, -1.3)
  1 119.8 (162.8, 6.9, 1.2, 0.8)
  3 111.0 (160.2, 8.2, 1.5, -1.4)
 19  88.3 (163.7, -5.0, 4.0, -0.7)
 13  69.0 (139.6, 9.2, 6.9, 6.7)
  8  67.1 (-4.3, -4.3, -4.1, 2.2)
 18  56.8 (139.7, 138.6, 4.1, 3.9)
  9  55.1 (6.6, 5.2, -3.2, 3.0)
 16  46.5 (137.6, 132.3, 8.0, -4.4)
 20  41.4 (140.6, 6.4, 3.8, -3.6)
 11  34.6 (130.6, 130.0, 8.8, -3.8)
 14  34.4 (129.6, 124.4, 7.0, -3.7)
 21  33.0 (134.1, 131.9, 7.8, 7.5)
 12  32.9 (6.5, -4.0, -3.7, -3.7)
 10  29.3 (133.1, 128.9, -3.7, -3.5)
 15  19.4 (129.6, 127.8, -3.9, -3.5)