11-epi-rabdocoestin A [ JHH 0.27Hz/24 ] - [ 1H 0.25ppm/21 ] - [ 13C 1.65ppm/20 ]

FRACTIONS (manually entered): 0.157 0.843 : 11-epi-rabdocoestinA_3.log 11-epi-rabdocoestinA_5.log (major structure is shown)
Rel. DFT Energies (kcal/mol): 8.48 0.00
Gaussian numbering 
1H-1H Js
 -ppm- -#-   H18   H27   H28   H29   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   H40   H41   H42   H43   H44   H45   H46   H47   H48   H49   H50   H51   H52   H53   
  1.67 H18
  4.85 H27   2.1
  4.33 H28    -   -9.8
  1.69 H29    -     -     - 
  2.05 H30    -     -     -  -12.9
  1.55 H31    -     -     -    4.3  12.2
  1.77 H32    -     -     -    4.6   4.5 -13.5
  3.96 H33    -     -     -    5.9  10.8    -     - 
  1.84 H34   7.9    -     -     -     -     -     -     - 
  3.79 H35  11.8    -     -     -     -     -     -     -  -13.5
  1.43 H36    -     -    1.9    -     -     -     -     -     -     - 
  1.97 H37    -     -     -     -     -     -     -     -     -     -    0.8
  3.44 H38    -     -     -     -     -     -     -     -     -     -     -  -11.7
  3.23 H39    -     -     -     -     -     -     -     -     -     -     -    4.4   1.0
  2.72 H40    -     -     -     -     -     -     -     -     -     -     -     -     -    9.5
  1.93 H41    -     -     -     -     -     -     -     -     -     -     -    1.3    -    0.9 -14.3
  4.31 H42    -     -     -     -     -     -     -     -     -     -    4.1    -     -     -    1.1   5.4
  1.15 H43    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  1.15 H44    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  1.15 H45    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  1.33 H46    -     -     -     -     -    0.8    -     -     -     -     -     -     -     -     -     -     -    0.6   0.6   0.6
  1.33 H47    -     -     -     -     -    0.8    -     -     -     -     -     -     -     -     -     -     -    0.6   0.6   0.6    - 
  1.33 H48    -     -     -     -     -    0.8    -     -     -     -     -     -     -     -     -     -     -    0.6   0.6   0.6    -     - 
  1.42 H49    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  1.60 H50    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  6.24 H51    -     -     -     -     -     -     -     -     -     -     -     -     -   -0.9    -     -     -     -     -     -     -     -     -     -     - 
  5.44 H52    -     -     -     -     -     -     -     -     -     -     -     -     -   -0.8    -     -     -     -     -     -     -     -     -     -     -    1.7
  3.96 H53    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -    0.9   1.5    -     -     -     -     -     -     -     -     -     - 

13C-1H Js
 -ppm- -#-   H18   H27   H28   H29   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   H40   H41   H42   H43   H44   H45   H46   H47   H48   H49   H50   H51   H52   H53   
 64.89 C1    5.6 153.5 144.9    -     -     -     -    5.5    -     -    5.2    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 30.60 C2     -     -     -  127.0 129.5  -3.8  -3.5  -1.4    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 37.09 C3    2.2    -     -   -4.0  -3.9 124.9 129.8   1.1    -     -     -     -     -     -     -     -     -    5.0   5.0   5.0   4.5   4.5   4.5    -     -     -     -     - 
 36.36 C4   -4.0    -     -    5.9   2.6  -3.5  -3.5    -    5.7   1.5    -     -     -     -     -     -     -   -3.3  -3.3  -3.3  -3.4  -3.4  -3.4    -     -     -     -     - 
 49.74 C5  128.1   6.9   2.0    -     -    2.3   5.9   0.7  -4.0  -3.7   4.1    -     -     -     -     -     -    4.4   4.4   4.4   3.2   3.2   3.2    -     -     -     -     - 
 44.80 C6   -4.0  -3.0  -2.2   5.9   1.7    -     -   -2.7   0.8   3.5  -4.5    -     -     -    1.1    -    0.7    -     -     -     -     -     -     -     -     -     -     - 
 74.45 C7    1.2   0.8   1.2  -4.7  -5.6   3.4   8.7 141.0    -     -    1.5    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 31.35 C8   -4.6    -     -     -     -     -    0.9    -  131.3 139.1    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 96.33 C9    1.2   1.8   2.1    -     -     -     -     -   -6.7  -4.0   1.2   2.3   0.7    -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
 58.81 C10    -     -     -     -     -     -     -     -    4.3   0.8  -3.7  -3.6  -3.0   4.5    -     -    6.0    -     -     -     -     -     -     -     -     -    0.7    - 
 56.12 C11   4.4   2.1   6.9    -     -     -     -    3.6    -     -  127.3   6.2   2.5    -    5.6    -     -     -     -     -     -     -     -     -     -     -     -     - 
 26.12 C12    -     -     -     -     -     -     -     -    1.3    -    3.8 130.3 144.2  -2.4    -    4.8    -     -     -     -     -     -     -     -     -     -     -     - 
 37.30 C13    -     -     -     -     -     -     -     -     -     -     -   -3.3  -2.8 141.3  -3.5  -3.3   6.4    -     -     -     -     -     -     -     -    9.5   4.5    - 
 41.71 C14    -     -     -     -     -     -     -     -     -     -    0.9   6.9   2.3  -2.9 131.9 128.5  -2.4    -     -     -     -     -     -     -     -   -1.3  -1.2    - 
 67.40 C15    -     -     -     -     -     -     -     -     -     -   -1.6    -     -    3.8  -5.6  -1.0 145.0    -     -     -     -     -     -     -     -     -     -     - 
 30.34 C16   4.2    -     -     -     -    3.2   2.8    -     -     -     -     -     -     -     -     -     -  126.7 126.7 126.7   5.2   5.2   5.2    -     -     -     -     - 
 20.19 C17   4.6    -     -     -     -    5.7   2.7    -     -     -     -     -     -     -     -     -     -    4.6   4.6   4.6 126.6 126.6 126.6    -     -     -     -     - 
204.03 C22    -     -     -     -     -     -     -     -     -     -    6.0   1.4  10.0   7.3    -     -     -     -     -     -     -     -     -     -     -    6.2  11.8    - 
156.48 C23    -     -     -     -     -     -     -     -     -     -     -    1.2   6.0  -3.4   5.6   5.5    -     -     -     -     -     -     -     -     -   -3.4  -0.6    - 
116.09 C25    -     -     -     -     -     -     -     -     -     -     -     -    1.1   3.7    -     -     -     -     -     -     -     -     -     -     -  163.1 158.8    - 
 -ppm- -#-   H18   H27   H28   H29   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   H40   H41   H42   H43   H44   H45   H46   H47   H48   H49   H50   H51   H52   H53   
1H data (JH-H abs sorted)

6.24 (1.7, 0.9)
5.44 (1.7, 0.8)
4.85 (9.8, 2.1)
4.33 (9.8, 1.9)
4.31 (5.4, 4.1, 1.5, 1.1)
3.96 (10.8, 5.9)
3.96 (1.5, 0.9)
3.79 (13.5, 11.8)
3.44 (11.7, 1.0)
3.23 (9.5, 4.4, 1.0, 0.9)
2.72 (14.3, 9.5, 1.1)
2.05 (12.9, 12.2, 10.8, 4.5)
1.97 (11.7, 4.4, 1.3, 0.8)
1.93 (14.3, 5.4, 1.3, 0.9)
1.84 (13.5, 7.9)
1.77 (13.5, 4.6, 4.5)
1.69 (12.9, 5.9, 4.6, 4.3)
1.67 (11.8, 7.9, 2.1)
1.60
1.55 (13.5, 12.2, 4.3, 0.8)
1.43 (4.1, 1.9, 0.8)
1.42
1.33 (0.8, 0.6, 0.6, 0.6)
1.15 (0.6, 0.6, 0.6)
13C data
 22 204.0 (11.8, 10.0, 7.3, 6.2)
 23 156.5 (6.0, 5.6, 5.5, -3.4)
 25 116.1 (163.1, 158.8, 3.7, 1.1)
  9  96.3 (-6.7, -4.0, 2.3, 2.1)
  7  74.4 (141.0, 8.7, -5.6, -4.7)
 15  67.4 (145.0, -5.6, 3.8, -1.6)
  1  64.9 (153.5, 144.9, 5.6, 5.5)
 10  58.8 (6.0, 4.5, 4.3, -3.7)
 11  56.1 (127.3, 6.9, 6.2, 5.6)
  5  49.7 (128.1, 6.9, 5.9, 4.4)
  6  44.8 (5.9, -4.5, -4.0, 3.5)
 14  41.7 (131.9, 128.5, 6.9, -2.9)
 13  37.3 (141.3, 9.5, 6.4, 4.5)
  3  37.1 (129.8, 124.9, 5.0, 5.0)
  4  36.4 (5.9, 5.7, -4.0, -3.5)
  8  31.3 (139.1, 131.3, -4.6, 0.9)
  2  30.6 (129.5, 127.0, -3.8, -3.5)
 16  30.3 (126.7, 126.7, 126.7, 5.2)
 12  26.1 (144.2, 130.3, 4.8, 3.8)
 17  20.2 (126.6, 126.6, 126.6, 5.7)
[ Notes ]
Additional scaling using exp shifts:
  • 1H shifts scaled: m= 1.018 b=0.15 (rmsd=0.25ppm/21 + TMS & C6H6)
  • 13C shifts scaled: m= 0.990 b=1.10 (rmsd=1.65ppm/20 + TMS & C6H6)