Spektraris NMR
Abrotanone
Common Name: Abrotanone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H32O5/c1-12(2)16-19(24)18(23)13-11-21-9-7-8-20(3,4)15(21)10-14(27-21)17(13)22(16,25-5)26-6/h12,14-15,24H,7-11H2,1-6H3/t14-,15+,21-/m1/s1
InChIKey: InChIKey=DUKISIWLCZYVFM-LRAJWGHMSA-N
Formula: C22H32O5
Molecular Weight: 376.487318
Exact Mass: 376.224974
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Khaliq, S., Volk, F.J., Frahm, A.W. Planta Med (2007) 73, 77-83
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Abeo-Abietanes; 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) | 30.8 |
| 2 (CH2) | 16.3 |
| 3 (CH2) | 32.8 |
| 4 (C) | 30.8 |
| 5 (CH) | 52.3 |
| 6 (CH2) | 37 |
| 7 (CH) | 70.4 |
| 8 (C) | 159.3 |
| 9 (C) | 131.3 |
| 10 (C) | 80.3 |
| 11 (C) | 181.3 |
| 12 (C) | 146.2 |
| 13 (C) | 129.4 |
| 14 (C) | 100.1 |
| 15 (CH) | 25.4 |
| 16 (CH3) | 19.7 |
| 17 (CH3) | 19.7 |
| 18 (CH3) | 26.2 |
| 19 (CH3) | 30.7 |
| 20 (CH2) | 38.3 |
| 14a (CH3) | 51.9 |
| 14b (CH3) | 51.6 |
