isopalhinine A (0.24Hz/27)


FRACTIONS (manually entered): 0.119 0.124 0.757 (major structure is shown)
Rel. DFT Energies (kcal/mol): 1.522 1.445 0.000
Gaussian numbering
1H-1H Js
 -ppm- -#-   H7    H17   H19   H20   H21   H23   H24   H26   H28   H29   H30   H31   H33   H34   H35   H36   H38   H39   H40   H41   H42   
  3.67 H7 
  2.36 H17    - 
  1.97 H19    -    1.5
  1.91 H20    -   11.6 -13.7
  2.10 H21    -     -    4.5   1.5
  2.10 H23    -     -     -    3.0   2.3
  2.94 H24    -     -     -     -    3.8 -14.3
  1.75 H26  11.8    -     -     -     -     -     - 
  2.78 H28    -     -    2.6   0.8   3.1    -     -     - 
  1.70 H29   6.3    -     -     -     -     -     -  -13.0    - 
  2.22 H30    -     -     -     -    2.9   0.7   2.9    -  -19.3    - 
  3.62 H31    -     -     -     -     -     -     -   13.6    -    2.9    - 
  2.58 H33    -     -     -     -     -     -     -    4.6    -    1.7    -  -14.3
  1.96 H34    -     -     -     -     -     -     -     -     -     -     -     -     - 
  2.21 H35    -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  2.14 H36    -     -    0.7    -     -     -     -     -     -     -     -     -     -     -  -16.3
  1.61 H38    -     -     -     -     -     -     -     -     -     -     -     -     -     -    4.0  13.3
  1.77 H39    -     -     -     -     -     -     -     -     -     -     -     -     -     -    5.0   4.3 -15.8
  3.53 H40    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -    8.8   2.7
  2.60 H41    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -   10.6   8.7 -14.4
  0.22 H42   6.0    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 

13C-1H Js
 -ppm- -#-   H7    H17   H19   H20   H21   H23   H24   H26   H28   H29   H30   H31   H33   H34   H35   H36   H38   H39   H40   H41   H42   
 88.89 C1     -    3.0    -     -     -    4.2   5.2    -     -     -     -    1.0   4.8    -     -     -     -     -    0.7   5.5    - 
221.63 C2     -   -4.2   5.3   5.4    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 23.86 C3     -     -     -     -     -     -     -     -     -     -     -    0.7    -     -   -3.6  -3.4 114.0 114.0  -1.0  -3.4    - 
 56.97 C4   -2.5   4.9    -     -    6.1  -3.5  -3.2   1.1    -    4.6    -     -     -     -    5.8   1.8    -     -     -     -     - 
 31.08 C6   -2.7    -     -     -     -     -     -  112.8    -  117.4    -   -1.5  -2.0    -     -     -     -     -     -     -     - 
 54.29 C9    5.8  -1.4   3.6    -     -     -    2.9    -    1.0    -    1.0    -     -     -   -4.5  -3.6   2.1   6.1    -     -     - 
 51.86 C10    -  127.9  -2.8  -3.3   6.5    -     -     -     -     -     -     -     -     -    1.3   5.9    -     -     -     -     - 
 33.56 C11    -   -3.7 120.4 118.2  -2.5   8.2   1.7    -    7.6    -    2.8    -     -     -     -     -     -     -     -     -     - 
 28.72 C12    -    3.3  -2.9  -3.1 123.1  -3.5  -3.0    -   -2.7    -   -2.8    -     -     -     -     -     -     -     -     -     - 
 35.34 C13   3.8    -    1.3   6.8  -2.4 119.2 121.1    -    2.1    -    6.5    -     -     -     -     -     -     -     -     -     - 
 74.76 C14 129.0   1.0    -     -     -    5.7   0.8  -4.6    -   -4.5    -    2.2   7.9    -     -     -     -     -     -     -     - 
 28.90 C15    -    2.8    -     -     -     -     -    0.6    -     -     -     -     -     -  116.1 115.1  -3.5  -3.4   4.8   1.5    - 
217.69 C16    -     -     -     -    7.6    -     -     -   -6.0    -   -5.3    -     -     -    2.9   1.1    -     -     -     -     - 
 46.06 C22    -     -    7.5   3.9  -3.0   3.4   8.2    -  118.6    -  115.2    -     -     -     -     -     -     -     -     -     - 
 47.51 C27   1.0    -     -     -     -     -     -   -4.2    -   -2.3    -  124.1 125.3    -     -     -     -     -    4.4   4.3    - 
 47.82 C37    -     -     -     -     -     -     -     -     -     -     -    6.7   2.9    -    7.8   2.4  -3.4  -2.7 126.6 120.1    - 
 -ppm- -#-   H7    H17   H19   H20   H21   H23   H24   H26   H28   H29   H30   H31   H33   H34   H35   H36   H38   H39   H40   H41   H42   
1H data (JH-H abs sorted)

3.67 (11.8, 6.3, 6.0)
3.62 (14.3, 13.6, 2.9)
3.53 (14.4, 8.8, 2.7)
2.94 (14.3, 3.8, 2.9)
2.78 (19.3, 3.1, 2.6, 0.8)
2.60 (14.4, 10.6, 8.7)
2.58 (14.3, 4.6, 1.7)
2.36 (11.6, 1.5)
2.22 (19.3, 2.9, 2.9, 0.7)
2.21 (16.3, 5.0, 4.0)
2.14 (16.3, 13.3, 4.3, 0.7)
2.10 (4.5, 3.8, 2.3, 1.5)
2.10 (14.3, 3.0, 2.3, 0.7)
1.97 (13.7, 4.5, 2.6, 1.5)
1.96
1.91 (13.7, 11.6, 3.0, 1.5)
1.77 (15.8, 5.0, 4.3, 2.7)
1.75 (13.6, 13.0, 11.8, 4.6)
1.70 (13.0, 6.3, 2.9, 1.7)
1.61 (15.8, 13.3, 8.8, 4.0)
0.22 (6.0)
13C data
  2 221.6 (5.4, 5.3, -4.2)
 16 217.7 (7.6, -6.0, -5.3, 2.9)
  1  88.9 (5.5, 5.2, 4.8, 4.2)
 14  74.8 (129.0, 7.9, 5.7, -4.6)
  4  57.0 (6.1, 5.8, 4.9, 4.6)
  9  54.3 (6.1, 5.8, -4.5, -3.6)
 10  51.9 (127.9, 6.5, 5.9, -3.3)
 37  47.8 (126.6, 120.1, 7.8, 6.7)
 27  47.5 (125.3, 124.1, 4.4, 4.3)
 22  46.1 (118.6, 115.2, 8.2, 7.5)
 13  35.3 (121.1, 119.2, 6.8, 6.5)
 11  33.6 (120.4, 118.2, 8.2, 7.6)
  6  31.1 (117.4, 112.8, -2.7, -2.0)
 15  28.9 (116.1, 115.1, 4.8, -3.5)
 12  28.7 (123.1, -3.5, 3.3, -3.1)
  3  23.9 (114.0, 114.0, -3.6, -3.4)