Spektraris NMR
(1S, 4S, 5S, 6R, 7R, 8S, 9R, 10R)-8-Acetoxy-1,9-dibenzoyloxy-6-nicotynoyloxy-dihydro-β-agarofuran
Common Name: (1S, 4S, 5S, 6R, 7R, 8S, 9R, 10R)-8-Acetoxy-1,9-dibenzoyloxy-6-nicotynoyloxy-dihydro-β-agarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H39NO9/c1-22-18-19-27(44-32(40)24-13-8-6-9-14-24)36(5)31(46-33(41)25-15-10-7-11-16-25)29(43-23(2)39)28-30(37(22,36)47-35(28,3)4)45-34(42)26-17-12-20-38-21-26/h6-17,20-22,27-31H,18-19H2,1-5H3/t22-,27+,28-,29-,30-,31-,36+,37-/m1/s1
InChIKey: InChIKey=ICGBGSGMXXVFJP-DNLBTEDLSA-N
Formula: C37H39N1O9
Molecular Weight: 641.708305
Exact Mass: 641.262482
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Delgado-Méndez, P., Herrera, N., Chávez, H., Estévez-Braun, A., Ravelo, A.G., Cortes, F., Castanys, S., Gamarro, F. Bioorg Med Chem (2008) 16, 1425-30
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) | 78.9 |
| 2 (CH2) | 22.4 |
| 3 (CH2) | 26.6 |
| 4 (CH) | 34.3 |
| 5 (C) | 93.3 |
| 6 (CH) | 77 |
| 7 (CH) | 52.6 |
| 8 (CH) | 71.4 |
| 9 (CH) | 74.3 |
| 10 (C) | 49.3 |
| 11 (C) | 81.8 |
| 12 (CH3) | 30.9 |
| 13 (CH3) | 24.1 |
| 14 (CH3) | 12.3 |
| 15 (CH3) | 16.9 |
| 1a (C) | 165.5 |
| 1b (C) | 129.6 |
| 1c (CH) | 129.2 |
| 1d (CH) | 127.9 |
| 1e (CH) | 132.5 |
| 1f (CH) | 127.9 |
| 1g (CH) | 129.2 |
| 6a (C) | 164.3 |
| 6b (C) | 125.9 |
| 6c (CH) | 150.8 |
| 6e (CH) | 154 |
| 6f (CH) | 123.7 |
| 6g (CH) | 137 |
| 8a (C) | 169.8 |
| 8b (CH3) | 21 |
| 9a (C) | 164.8 |
| 9b (C) | 129.5 |
| 9c (CH) | 129.2 |
| 9d (CH) | 127.6 |
| 9e (CH) | 132.5 |
| 9f (CH) | 127.6 |
| 9g (CH) | 129.2 |
