salvileucanthsin A [ JHH 0.48Hz/8 ] - [ 1H 0.18ppm/16 ] - [ 13C 2.01ppm/20 ]

FRACTIONS (DFT-based): 0.605 0.395 : salvileucanthsinA_1.log salvileucanthsinA_2.log (major structure is shown)
Rel. DFT Energies (kcal/mol): 0.00 0.25
Gaussian numbering 
1H-1H Js
 -ppm- -#-   H20   H21   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   H40   H41   H42   H43   H44   H45   H46   H47   
  2.59 H20
  2.80 H21    - 
  4.84 H30    -     - 
  7.01 H31    -     -    6.9
  1.87 H32  13.7    -    2.3    - 
  1.76 H33   3.4    -    2.4   0.8 -13.5
  1.26 H34    -     -     -     -     -     - 
  2.81 H35   1.1    -     -     -     -    0.7 -12.8
  5.41 H36    -     -     -     -     -     -    8.6   8.6
  5.77 H37    -    5.1    -     -     -     -     -     -     - 
  4.33 H38    -     -     -     -     -     -     -     -     -     - 
  4.06 H39    -     -     -     -     -     -    2.1    -     -     -   -8.8
  0.65 H40    -     -    1.5    -     -     -     -     -     -     -     -     - 
  1.15 H41    -     -     -     -     -     -     -     -    1.4    -     -     -     - 
  1.04 H42    -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  1.04 H43    -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  1.04 H44    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     - 
  7.52 H45    -     -     -     -     -     -     -     -     -   -1.5    -     -     -     -     -     -     - 
  7.55 H46    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -    1.7
  6.70 H47    -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -     -    0.9   1.9

13C-1H Js
 -ppm- -#-   H20   H21   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   H40   H41   H42   H43   H44   H45   H46   H47   
 64.91 C1    3.0    -  145.6   4.4  -1.1  -4.8    -     -     -     -     -     -     -     -     -     -     -     -     -     - 
133.51 C2     -     -   -4.8 170.2   0.7   6.0    -     -     -     -     -     -     -     -     -     -     -     -     -     - 
144.04 C3    0.9    -    5.6  -1.7    -     -    1.7   2.4    -     -    3.2   1.0    -     -     -     -     -     -     -     - 
 47.93 C4   -4.8    -     -    7.6   2.7   7.4  -3.8  -3.4    -     -   -1.9  -0.8    -     -     -     -     -     -     -     - 
 40.05 C5  129.4   5.3   6.1    -   -4.5  -3.0   3.0   6.4    -     -     -    1.5    -     -    3.5   3.5   3.5    -     -     - 
 32.66 C6   -5.6    -     -    4.3 128.5 129.4    -    1.0    -     -     -     -     -     -     -     -     -     -     -     - 
 41.28 C7    5.0    -     -   -1.0    -     -  133.5 131.4  -1.4    -    3.1   5.4    -     -     -     -     -     -     -     - 
 63.11 C8     -    3.3    -     -     -     -   -5.9  -3.3 145.2    -     -     -     -     -     -     -     -     -     -     - 
 40.32 C9     -   -3.2    -     -     -     -    0.8   6.3  -4.0    -     -     -     -     -    4.7   4.7   4.7    -     -     - 
 33.61 C10  -5.7    -    1.0    -    1.1   2.0    -     -     -    6.4    -     -     -     -   -4.6  -4.6  -4.6    -     -     - 
 39.35 C11   6.9 170.3    -     -     -     -     -     -    4.5  -3.7    -     -     -     -    3.8   3.8   3.8    -     -     - 
174.20 C12    -    3.8    -     -     -     -     -     -    4.5   1.4    -     -     -     -     -     -     -     -     -     - 
 72.98 C14    -    4.1    -     -     -     -     -     -     -  153.9    -     -     -     -     -     -     -    0.8    -    1.5
166.87 C15    -     -     -    6.0    -     -     -     -     -     -    6.6   0.6    -     -     -     -     -     -     -     - 
 66.97 C17   7.7    -     -   -1.0    -     -    7.3   1.7    -     -  156.8 147.8    -     -     -     -     -     -     -     - 
 12.35 C23   4.2   1.3    -     -     -     -     -     -     -     -     -     -     -     -  130.0 130.0 130.0    -     -     - 
125.00 C24    -     -     -     -     -     -     -     -     -   -5.4    -     -     -     -     -     -     -   13.9   6.5   3.8
139.87 C25    -     -     -     -     -     -     -     -     -    4.5    -     -     -     -     -     -     -  203.7   6.0   6.6
144.19 C27    -     -     -     -     -     -     -     -     -   -1.0    -     -     -     -     -     -     -    6.9 201.6  10.1
109.50 C28    -     -     -     -     -     -     -     -     -    1.9    -     -     -     -     -     -     -    5.9  15.7 177.4
 -ppm- -#-   H20   H21   H30   H31   H32   H33   H34   H35   H36   H37   H38   H39   H40   H41   H42   H43   H44   H45   H46   H47   
1H data (JH-H abs sorted)

7.55 (1.9, 1.7)
7.52 (1.7, 1.5, 0.9)
7.01 (6.9, 0.8)
6.70 (1.9, 0.9)
5.77 (5.1, 1.5)
5.41 (8.6, 8.6, 1.4)
4.84 (6.9, 2.4, 2.3, 1.5)
4.33 (8.8)
4.06 (8.8, 2.1)
2.81 (12.8, 8.6, 1.1, 0.7)
2.80 (5.1)
2.59 (13.7, 3.4, 1.1)
1.87 (13.7, 13.5, 2.3)
1.76 (13.5, 3.4, 2.4, 0.8)
1.26 (12.8, 8.6, 2.1)
1.15 (1.4)
1.04
0.65 (1.5)
13C data
 12 174.2 (4.5, 3.8, 1.4)
 15 166.9 (6.6, 6.0, 0.6)
 27 144.2 (201.6, 10.1, 6.9, -1.0)
  3 144.0 (5.6, 3.2, 2.4, -1.7)
 25 139.9 (203.7, 6.6, 6.0, 4.5)
  2 133.5 (170.2, 6.0, -4.8, 0.7)
 24 125.0 (13.9, 6.5, -5.4, 3.8)
 28 109.5 (177.4, 15.7, 5.9, 1.9)
 14  73.0 (153.9, 4.1, 1.5, 0.8)
 17  67.0 (156.8, 147.8, 7.7, 7.3)
  1  64.9 (145.6, -4.8, 4.4, 3.0)
  8  63.1 (145.2, -5.9, -3.3, 3.3)
  4  47.9 (7.6, 7.4, -4.8, -3.8)
  7  41.3 (133.5, 131.4, 5.4, 5.0)
  9  40.3 (6.3, 4.7, 4.7, 4.7)
  5  40.0 (129.4, 6.4, 6.1, 5.3)
 11  39.3 (170.3, 6.9, 4.5, 3.8)
 10  33.6 (6.4, -5.7, -4.6, -4.6)
  6  32.7 (129.4, 128.5, -5.6, 4.3)
 23  12.4 (130.0, 130.0, 130.0, 4.2)
[ Notes ]
Additional scaling using exp shifts:
  • 1H shifts scaled: m= 1.025 b=0.25 (rmsd=0.18ppm/16 + TMS & C6H6)
  • 13C shifts scaled: m= 1.002 b=-0.18 (rmsd=2.01ppm/20 + TMS & C6H6)
  • cyclopropyl C8 and C8 (9&10) are misassigned, need to be swapped
  • spin-spin coupling constants are rounded in the tables -- possible source of error