Spektraris NMR
(1S,4R,5S,6R,7S,8S,9R,10S)-1-Acetoxy-9-benzoyloxy-8-cinnamoyloxy-6-hydroxydihydro-β-agarofuran
Common Name: (1S,4R,5S,6R,7S,8S,9R,10S)-1-Acetoxy-9-benzoyloxy-8-cinnamoyloxy-6-hydroxydihydro-β-agarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H38O8/c1-20-16-18-24(38-21(2)34)32(5)29(40-30(37)23-14-10-7-11-15-23)27(26-28(36)33(20,32)41-31(26,3)4)39-25(35)19-17-22-12-8-6-9-13-22/h6-15,17,19-20,24,26-29,36H,16,18H2,1-5H3/b19-17+/t20-,24+,26-,27+,28-,29+,32+,33-/m1/s1
InChIKey: InChIKey=FXJPPIJUTVUQRL-NIQLMDKRSA-N
Formula: C33H38O8
Molecular Weight: 562.651273
Exact Mass: 562.256668
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Torres-Romero, D., King-DÍaz, B., Jiménez, I.A., Lotina-Hennsen, B., Bazzocchi, I.L. J Nat Prod (2008) 71, 1331-5
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) | 73.3 |
| 2 (CH2) | 21.7 |
| 3 (CH2) | 26.6 |
| 4 (CH) | 33.6 |
| 5 (C) | 90.7 |
| 6 (CH) | 75.7 |
| 7 (CH) | 55.6 |
| 8 (CH) | 69.8 |
| 9 (CH) | 72.9 |
| 10 (C) | 48.4 |
| 11 (C) | 82.4 |
| 12 (CH3) | 26.8 |
| 13 (CH3) | 31.2 |
| 14 (CH3) | 17.2 |
| 15 (CH3) | 18.3 |
| 1a (C) | 168.9 |
| 1b (CH3) | 20.1 |
| 8a (C) | 164.8 |
| 8b (CH) | 117.5 |
| 8g (CH) | 145.1 |
| 8h (C) | 133.9 |
| 8i (CH) | 128 |
| 8j (CH) | 127.7 |
| 8k (CH) | 129.9 |
| 8l (CH) | 127.7 |
| 8m (CH) | 128 |
| 9a (C) | 165.7 |
| 9b (C) | 129.9 |
| 9c (CH) | 130.2 |
| 9d (CH) | 128.2 |
| 9e (CH) | 132.6 |
| 9f (CH) | 128.2 |
| 9g (CH) | 130.2 |
