Spektraris NMR
( 1R, 2S , 4S , 5S , 6R, 7R, 8S , 9R, 10S )-1,8-Diacetoxy-6,9-dibenz-oyloxy-2,4-dihydroxydihydro-β-agarofuran
Common Name: ( 1R, 2S , 4S , 5S , 6R, 7R, 8S , 9R, 10S )-1,8-Diacetoxy-6,9-dibenz-oyloxy-2,4-dihydroxydihydro-β-agarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H38O11/c1-18(34)40-24-23-26(42-28(37)20-13-9-7-10-14-20)33(44-30(23,3)4)31(5,39)17-22(36)25(41-19(2)35)32(33,6)27(24)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25-,26+,27-,31-,32-,33-/m0/s1
InChIKey: InChIKey=LMIPYGWHPWHYTN-XJQORQGESA-N
Formula: C33H38O11
Molecular Weight: 610.649487
Exact Mass: 610.241412
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) | 72.3 |
| 2 (CH) | 67.7 |
| 3 (CH2) | 44 |
| 4 (C) | 70 |
| 5 (C) | 91.3 |
| 6 (CH) | 77.9 |
| 7 (CH) | 53.6 |
| 8 (CH) | 68.2 |
| 9 (CH) | 72 |
| 10 (C) | 49.7 |
| 11 (C) | 84.7 |
| 12 (CH3) | 30.1 |
| 13 (CH3) | 26.2 |
| 14 (CH3) | 21.6 |
| 15 (CH3) | 25.2 |
| 1a (C) | 169.5 |
| 1b (CH3) | 20.5 |
| 6a (C) | 165.5 |
| 6b (C) | 129 |
| 6c (CH) | 128.1 |
| 6d (CH) | 130.1 |
| 6e (CH) | 133.2 |
| 6f (CH) | 130.1 |
| 6g (CH) | 128.1 |
| 8a (C) | 168.9 |
| 8b (CH3) | 20.4 |
| 9a (C) | 165.5 |
| 9b (C) | 129.4 |
| 9c (CH) | 128.4 |
| 9d (CH) | 130 |
| 9e (CH) | 133.2 |
| 9f (CH) | 130 |
| 9g (CH) | 128.4 |
