Spektraris NMR
(1S,4S,5S,6R,7R,8S,9R,10S)-1,6-Diacetoxy-9-benzoyloxy-8-cinnamoyloxy-4-hydroxydihydro-β-agarofuran
Common Name: (1S,4S,5S,6R,7R,8S,9R,10S)-1,6-Diacetoxy-9-benzoyloxy-8-cinnamoyloxy-4-hydroxydihydro-β-agarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3/b18-17+/t25-,27+,28-,29+,30-,33-,34-,35-/m0/s1
InChIKey: InChIKey=OVQQPOHQLNLSCP-HHATXKITSA-N
Formula: C35H40O10
Molecular Weight: 620.687436
Exact Mass: 620.262148
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Torres-Romero, D., King-Diaz, 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) | 73.2 |
| 2 (CH2) | 23.3 |
| 3 (CH2) | 38.6 |
| 4 (C) | 70.5 |
| 5 (C) | 91.5 |
| 6 (CH) | 77.2 |
| 7 (CH) | 53.9 |
| 8 (CH) | 69.2 |
| 9 (CH) | 72.3 |
| 10 (C) | 50 |
| 11 (C) | 84.7 |
| 12 (CH3) | 26.5 |
| 13 (CH3) | 30.3 |
| 14 (CH3) | 23.9 |
| 15 (CH3) | 19.6 |
| 1a (C) | 169.9 |
| 1b (CH3) | 20.7 |
| 6a (C) | 170 |
| 6b (CH3) | 21.5 |
| 8a (C) | 164.9 |
| 8b (CH) | 117.2 |
| 8g (CH) | 145.6 |
| 8h (C) | 134.1 |
| 8i (CH) | 128.1 |
| 8j (CH) | 128.4 |
| 8k (CH) | 129.5 |
| 8l (CH) | 128.4 |
| 8m (CH) | 128.1 |
| 9a (C) | 165.5 |
| 9b (C) | 130.4 |
| 9c (CH) | 129.5 |
| 9d (CH) | 128.7 |
| 9e (CH) | 133.3 |
| 9f (CH) | 128.7 |
| 9g (CH) | 129.5 |
