Spektraris NMR
(1R,2S,4S,5S,6R,7S,8S,9R,10S)-1-Acetoxy-9-benzoyloxy-8-trans-cinnamoyloxy-2,4,6-trihydroxydihydro-β-agarofuran
Common Name: (1R,2S,4S,5S,6R,7S,8S,9R,10S)-1-Acetoxy-9-benzoyloxy-8-trans-cinnamoyloxy-2,4,6-trihydroxydihydro-β-agarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H38O10/c1-19(34)40-27-22(35)18-31(4,39)33-26(37)24(30(2,3)43-33)25(41-23(36)17-16-20-12-8-6-9-13-20)28(32(27,33)5)42-29(38)21-14-10-7-11-15-21/h6-17,22,24-28,35,37,39H,18H2,1-5H3/b17-16+/t22-,24+,25-,26+,27-,28-,31-,32-,33-/m0/s1
InChIKey: InChIKey=XZOJCOGTVAZOMJ-DQFAEUCBSA-N
Formula: C33H38O10
Molecular Weight: 594.650083
Exact Mass: 594.246497
NMR Solvent: CDCl3
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) | 72.4 |
| 2 (CH) | 67.5 |
| 3 (CH2) | 42.4 |
| 4 (C) | 72.4 |
| 5 (C) | 91.3 |
| 6 (CH) | 77.7 |
| 7 (CH) | 54.8 |
| 8 (CH) | 68.9 |
| 9 (CH) | 72.1 |
| 10 (C) | 48.7 |
| 11 (C) | 84.7 |
| 12 (CH3) | 30.4 |
| 13 (CH3) | 27.1 |
| 14 (CH3) | 25.1 |
| 15 (CH3) | 21.7 |
| 1a (C) | 169.6 |
| 1b (CH3) | 20.5 |
| 8a (C) | 164.7 |
| 8b (CH) | 117 |
| 8c (CH) | 145.3 |
| 8d (C) | 133.8 |
| 8e (CH) | 127.9 |
| 8f (CH) | 128.1 |
| 8g (CH) | 129.1 |
| 8h (CH) | 128.1 |
| 8i (CH) | 127.9 |
| 9a (C) | 165 |
| 9b (C) | 130.2 |
| 9c (CH) | 128.5 |
| 9d (CH) | 130.1 |
| 9e (CH) | 133.2 |
| 9f (CH) | 130.1 |
| 9g (CH) | 128.5 |
