Spektraris NMR
( 1S , 4S , 5S , 6R, 7S , 8S , 9R, 10S )-1-Acetoxy-9-benzoyloxy-8-cis-cinnamoyloxy-4,6-dihydroxydihydro-β-agarofuran
Common Name: ( 1S , 4S , 5S , 6R, 7S , 8S , 9R, 10S )-1-Acetoxy-9-benzoyloxy-8-cis-cinnamoyloxy-4,6-dihydroxydihydro-β-agarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H38O9/c1-20(34)39-23-18-19-31(4,38)33-27(36)25(30(2,3)42-33)26(40-24(35)17-16-21-12-8-6-9-13-21)28(32(23,33)5)41-29(37)22-14-10-7-11-15-22/h6-17,23,25-28,36,38H,18-19H2,1-5H3/b17-16-/t23-,25+,26-,27+,28-,31-,32-,33-/m0/s1
InChIKey: InChIKey=KAPQKCUDPVRZEX-TUCWLARQSA-N
Formula: C33H38O9
Molecular Weight: 578.650678
Exact Mass: 578.251583
NMR Solvent: C+C
MHz:
Calibration:
NMR references: 13C - Torres-Romero, D., Muñoz-Martínez, F., Jiménez, I.A., Castanys, S., Gamarro, F., Bazzocchi, I.L. Org Biomol Chem (2009) 7, 5166-72
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) | 72.1 |
| 2 (CH2) | 22.9 |
| 3 (CH2) | 36.8 |
| 4 (C) | 72.8 |
| 5 (C) | 90.9 |
| 6 (CH) | 78.1 |
| 7 (CH) | 54.6 |
| 8 (CH) | 68.8 |
| 9 (CH) | 71.9 |
| 10 (C) | 48.7 |
| 11 (C) | 84.5 |
| 12 (CH3) | 30.3 |
| 13 (CH3) | 26.7 |
| 14 (CH3) | 19.5 |
| 15 (CH3) | 23.5 |
| 1a (C) | 169.6 |
| 1b (CH3) | 20.1 |
| 8a (C) | 164.1 |
| 8b (CH) | 118.5 |
| 8c (CH) | 129.9 |
| 8d (C) | 144.3 |
| 8e (CH) | 128.1 |
| 8f (CH) | 128.4 |
| 8g (CH) | 134.4 |
| 8h (CH) | 128.4 |
| 8i (CH) | 128.1 |
| 9a (C) | 165.2 |
| 9b (C) | 129.1 |
| 9c (CH) | 129.5 |
| 9d (CH) | 128.7 |
| 9e (CH) | 133.1 |
| 9f (CH) | 128.7 |
| 9g (CH) | 129.5 |
