Spektraris NMR
(5beta,8S,9alpha,10alpha,13R)-8,13-Epoxylabda-14-ene-3alpha-ol 3-benzoate
Common Name: (5beta,8S,9alpha,10alpha,13R)-8,13-Epoxylabda-14-ene-3alpha-ol 3-benzoate
Synonyms: (5beta,8S,9alpha,10alpha,13R)-8,13-Epoxylabda-14-ene-3alpha-ol 3-benzoate
CAS Registry Number:
InChI: InChI=1S/C27H38O3/c1-7-25(4)16-13-21-26(5)17-15-22(29-23(28)19-11-9-8-10-12-19)24(2,3)20(26)14-18-27(21,6)30-25/h7-12,20-22H,1,13-18H2,2-6H3/t20-,21+,22-,25+,26-,27+/m1/s1
InChIKey: InChIKey=SBCBNYBKPVGHMP-CJBNNBOSSA-N
Formula: C27H38O3
Molecular Weight: 410.589833
Exact Mass: 410.282095
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kalpoutzakis, E., Aligiannis, N., Mitaku, S., Chinou, L., Charvala, C., Skaltsounis, A.L. Chem Pharm Bull (2001) 49, 814-7
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) | 37.2 |
| 2 (CH2) | 23.8 |
| 3 (CH) | 81.3 |
| 4 (C) | 38.2 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 19.4 |
| 7 (CH2) | 42.8 |
| 8 (C) | 75.8 |
| 9 (CH) | 58.1 |
| 10 (C) | 36.5 |
| 11 (CH2) | 16 |
| 12 (CH2) | 34.6 |
| 13 (C) | 73.5 |
| 14 (CH) | 147.5 |
| 15 (CH2) | 109.6 |
| 16 (CH3) | 32.6 |
| 17 (CH3) | 23.6 |
| 18 (CH3) | 28.1 |
| 19 (CH3) | 16.6 |
| 20 (CH3) | 16 |
| 3a (C) | 166.2 |
| 3b (C) | 130.8 |
| 3c (CH) | 129.5 |
| 3d (CH) | 128.3 |
| 3e (CH) | 132.7 |
| 3f (CH) | 128.3 |
| 3g (CH) | 129.5 |
