Spektraris NMR
Bacchasalicylic acid
Common Name: Bacchasalicylic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H32O3/c1-14(10-13-21)8-11-20(4)16(18(22)23)9-12-19(3)15(2)6-5-7-17(19)20/h6,10,16-17,21H,5,7-9,11-13H2,1-4H3,(H,22,23)/b14-10+/t16-,17-,19-,20-/m0/s1
InChIKey: InChIKey=WFWZEVUAJFNRMA-NEFSCSKUSA-N
Formula: C20H32O3
Molecular Weight: 320.467037
Exact Mass: 320.235145
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Nagashima, F., Takaoka, S., Asakawa, Y. Phytochemistry (1998) 49, 601-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 17.9 |
| 2 (CH2) | 26.6 |
| 3 (CH) | 120.7 |
| 4 (C) | 143.7 |
| 5 (C) | 37.8 |
| 6 (CH2) | 35.6 |
| 7 (CH2) | 21.6 |
| 8 (CH) | 48.9 |
| 9 (C) | 38.6 |
| 10 (CH) | 46.3 |
| 11 (CH2) | 38.5 |
| 12 (CH2) | 32.8 |
| 13 (C) | 140.4 |
| 14 (CH) | 123.2 |
| 15 (CH2) | 59.4 |
| 16 (CH3) | 16.4 |
| 17 (C) | 179.7 |
| 18 (CH3) | 17.8 |
| 19 (CH3) | 20 |
| 20 (CH3) | 20.1 |
