Spektraris NMR
1α,8α-diacetyl-4β-hydroxy-6β,9α-dibenzoyl-β-agarofuran
Common Name: 1α,8α-diacetyl-4β-hydroxy-6β,9α-dibenzoyl-β-agarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H38O10/c1-19(34)39-23-17-18-31(5,38)33-26(41-28(36)21-13-9-7-10-14-21)24(30(3,4)43-33)25(40-20(2)35)27(32(23,33)6)42-29(37)22-15-11-8-12-16-22/h7-16,23-27,38H,17-18H2,1-6H3/t23-,24+,25+,26+,27+,31-,32-,33-/m0/s1
InChIKey: InChIKey=SHBOGBUJSDTFTG-VWOMBVBFSA-N
Formula: C33H38O10
Molecular Weight: 594.650083
Exact Mass: 594.246497
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) | 77.8 |
| 2 (CH2) | 24.3 |
| 3 (CH2) | 38.7 |
| 4 (C) | 71.2 |
| 5 (C) | 92.5 |
| 6 (CH) | 76.1 |
| 7 (CH) | 52.5 |
| 8 (CH) | 70.7 |
| 9 (CH) | 74.2 |
| 10 (C) | 49.8 |
| 11 (C) | 83.3 |
| 12 (CH3) | 23.9 |
| 13 (CH3) | 29.5 |
| 14 (CH3) | 12.8 |
| 15 (CH3) | 23.4 |
| 1a (C) | 170.1 |
| 1b (CH3) | 20.8 |
| 6a (C) | 165.9 |
| 6b (C) | 130 |
| 6c (CH) | 130.2 |
| 6d (CH) | 128.6 |
| 6e (CH) | 133.2 |
| 6f (CH) | 128.6 |
| 6g (CH) | 130.2 |
| 8a (C) | 169.9 |
| 8b (CH3) | 20.7 |
| 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 |
