Spektraris NMR
1α-acetoxy-4β,8α-dihydroxy-6β,9α-dibenzoyl-β-agarofuran
Common Name: 1α-acetoxy-4β,8α-dihydroxy-6β,9α-dibenzoyl-β-agarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H36O9/c1-18(32)37-21-16-17-29(4,36)31-24(38-26(34)19-12-8-6-9-13-19)22(28(2,3)40-31)23(33)25(30(21,31)5)39-27(35)20-14-10-7-11-15-20/h6-15,21-25,33,36H,16-17H2,1-5H3/t21-,22+,23+,24+,25+,29-,30-,31-/m0/s1
InChIKey: InChIKey=NQGXIPJJNOOZOX-HQRXZHMLSA-N
Formula: C31H36O9
Molecular Weight: 552.613324
Exact Mass: 552.235933
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Carroll, A.R., Davis, R.A., Addepalli, R., Fechner, G.A., Guymer, G.P., Forster, P.I., Quinn, R.J. Phytochemistry Lett (2009) 2, 163-5
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Agarofurans; 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 (CH) | 78.2 |
| 2 (CH2) | 24.1 |
| 3 (CH2) | 38.7 |
| 4 (C) | 70.5 |
| 5 (C) | 92.7 |
| 6 (CH) | 75.7 |
| 7 (CH) | 54.4 |
| 8 (CH) | 70 |
| 9 (CH) | 76.5 |
| 10 (C) | 49.8 |
| 11 (C) | 83 |
| 12 (CH3) | 23.8 |
| 13 (CH3) | 29.7 |
| 14 (CH3) | 13.2 |
| 15 (CH3) | 23.5 |
| 1a (C) | 170.2 |
| 1b (CH3) | 20.8 |
| 6a (C) | 166 |
| 6b (C) | 130 |
| 6c (CH) | 130.2 |
| 6d (CH) | 128.6 |
| 6e (CH) | 133.2 |
| 6f (CH) | 128.6 |
| 6g (CH) | 130.2 |
| 9a (C) | 165.1 |
| 9b (C) | 130 |
| 9c (CH) | 129.7 |
| 9d (CH) | 128.7 |
| 9e (CH) | 133.5 |
| 9f (CH) | 128.7 |
| 9g (CH) | 129.7 |
