Spektraris NMR
3-Oxomarrubiin
Common Name: 3-Oxomarrubiin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H26O5/c1-12-10-14-16-18(2,7-5-15(21)19(16,3)17(22)25-14)20(12,23)8-4-13-6-9-24-11-13/h6,9,11-12,14,16,23H,4-5,7-8,10H2,1-3H3/t12-,14-,16-,18+,19+,20-/m1/s1
InChIKey: InChIKey=NMTGXAKMAWZRIF-YCXIAQJUSA-N
Formula: C20H26O5
Molecular Weight: 346.418202
Exact Mass: 346.178024
NMR Solvent: C+C
MHz:
Calibration:
NMR references: 13C - Savona, G. and Piozzi, F. J Chem Soc, Perkin Trans 1 (1976) 0, 1607
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) | 34.6 |
| 2 (CH2) | 34.1 |
| 3 (C) | 207.1 |
| 4 (C) | 53.2 |
| 5 (CH) | 46.5 |
| 6 (CH) | 75.1 |
| 7 (CH2) | 31 |
| 8 (CH) | 31.5 |
| 9 (C) | 75.1 |
| 10 (C) | 40 |
| 11 (CH2) | 28.7 |
| 12 (CH2) | 20.1 |
| 13 (C) | 124.8 |
| 14 (CH) | 110.6 |
| 15 (CH) | 143.1 |
| 16 (CH) | 138.5 |
| 17 (CH3) | 16 |
| 18 (CH3) | 18.1 |
| 19 (C) | 174.8 |
| 20 (CH3) | 20.4 |
