Spektraris NMR
Acetylbotryenaloic acid methyl ester
Common Name: Acetylbotryenaloic acid methyl ester
Synonyms: Acetylbotryenaloic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C18H26O5/c1-10-7-13(23-11(2)20)15-14(12(10)8-19)18(5,16(21)22-6)9-17(15,3)4/h8,10,13,15H,7,9H2,1-6H3/t10-,13+,15-,18+/m1/s1
InChIKey: InChIKey=DTOKLDYIEIAPKT-NQQLIQJQSA-N
Formula: C18H26O5
Molecular Weight: 322.39673
Exact Mass: 322.178024
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Collado, I.G., Aleu, J., Hernandez-Galan, R., Duran-Patron, R., Curr Org Chem (2000) 4, 1261-86
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Botryanes; 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 (C) | 137.4 |
| 2 (CH) | 29.3 |
| 3 (CH2) | 37 |
| 4 (CH) | 70.5 |
| 5 (CH) | 58.4 |
| 6 (C) | 39.6 |
| 7 (CH2) | 55.8 |
| 8 (C) | 50.9 |
| 9 (C) | 162.8 |
| 10 (CH) | 191.4 |
| 11 (CH3) | 20.1 |
| 12 (CH3) | 29.5 |
| 13 (CH3) | 23.7 |
| 14 (CH3) | 29.5 |
| 15 (C) | 176.5 |
| 4a (C) | 170.2 |
| 4b (CH3) | 21.3 |
| 15a (CH3) | 52.8 |
