Spektraris NMR
Calcaratarin E
Common Name: Calcaratarin E
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-KMNGVMKESA-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) | 38.97 |
| 2 (CH2) | 19.34 |
| 3 (CH2) | 42.04 |
| 4 (C) | 33.58 |
| 5 (CH) | 55.4 |
| 6 (CH2) | 24.42 |
| 7 (CH2) | 37.9 |
| 8 (C) | 148.12 |
| 9 (CH) | 56.62 |
| 10 (C) | 39.57 |
| 11 (CH2) | 24.72 |
| 12 (CH) | 158.68 |
| 13 (C) | 139.24 |
| 14 (CH2) | 30.85 |
| 15 (CH) | 110.72 |
| 16 (CH) | 194.78 |
| 17 (CH2) | 107.81 |
| 18 (CH3) | 33.58 |
| 19 (CH3) | 21.66 |
| 20 (CH3) | 14.44 |
| 1' (CH2) | 39.29 |
| 2' (CH2) | 19.34 |
| 3' (CH2) | 42.07 |
| 4' (C) | 33.58 |
| 5' (CH) | 55.53 |
| 6' (CH2) | 24.12 |
| 7' (CH2) | 38.19 |
| 8' (C) | 148.09 |
| 9' (CH) | 56.72 |
| 10' (C) | 39.85 |
| 11' (CH2) | 22.82 |
| 12' (C) | 155.94 |
| 13' (C) | 138.43 |
| 14' (CH) | 82.89 |
| 15' (CH2) | 24.03 |
| 16' (CH) | 186.82 |
| 17' (CH2) | 106.45 |
| 18' (CH3) | 33.58 |
| 19' (CH3) | 21.73 |
| 20' (CH3) | 14.49 |
| 15a (CH3) | 56.39 |
