Spektraris NMR
Calcaratarin D
Common Name: Calcaratarin D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H62O4/c1-27-12-16-35-38(3,4)18-10-20-40(35,7)32(27)15-14-29(25-42)22-37(44-9)45-34-24-30(31(34)26-43)23-33-28(2)13-17-36-39(5,6)19-11-21-41(33,36)8/h14,25-26,32-37H,1-2,10-13,15-24H2,3-9H3/b29-14+/t32-,33+,34?,35-,36-,37?,40+,41+/m0/s1
InChIKey: InChIKey=DRFPZBVYKVDYOL-BRGYFSQSSA-N
Formula: C41H62O4
Molecular Weight: 618.930118
Exact Mass: 618.46481
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kong, L.Y., Qin, M.J., Niwa, M. Planta Med (2002) 68, 813-7
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH2) | 39.2 |
| 2 (CH2) | 19.31 |
| 3 (CH2) | 41.97 |
| 4 (C) | 33.56 |
| 5 (CH) | 55.38 |
| 6 (CH2) | 24.11 |
| 7 (CH2) | 37.9 |
| 8 (C) | 148.13 |
| 9 (CH) | 56.62 |
| 10 (C) | 39.66 |
| 11 (CH2) | 24.37 |
| 12 (CH) | 158.72 |
| 13 (C) | 139.34 |
| 14 (CH2) | 30.79 |
| 15 (CH) | 109.54 |
| 16 (CH) | 194.77 |
| 17 (CH2) | 108.08 |
| 18 (CH3) | 33.6 |
| 19 (CH3) | 21.67 |
| 20 (CH3) | 14.53 |
| 1' (CH2) | 39.05 |
| 2' (CH2) | 19.33 |
| 3' (CH2) | 42.03 |
| 4' (C) | 33.56 |
| 5' (CH) | 55.47 |
| 6' (CH2) | 24.42 |
| 7' (CH2) | 38.14 |
| 8' (C) | 147.64 |
| 9' (CH) | 55.7 |
| 10' (C) | 39.61 |
| 11' (CH2) | 21.41 |
| 12' (C) | 155.91 |
| 13' (C) | 139.06 |
| 14' (CH) | 82.98 |
| 15' (CH2) | 23.26 |
| 16' (CH) | 186.81 |
| 17' (CH2) | 106.71 |
| 18' (CH3) | 33.52 |
| 19' (CH3) | 21.74 |
| 20' (CH3) | 14.44 |
| 15a (CH3) | 56.42 |
