Spektraris NMR
(1S,4R,5R,6R,7R,8S,9R,10R)-8-Acetoxy-1,9-dibenzoyloxy-4-hydroxy-6-nicotynoyloxy-dihydro-β-agarofuran
Common Name: (1S,4R,5R,6R,7R,8S,9R,10R)-8-Acetoxy-1,9-dibenzoyloxy-4-hydroxy-6-nicotynoyloxy-dihydro-β-agarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H39NO10/c1-22(39)44-28-27-29(46-33(42)25-17-12-20-38-21-25)37(48-34(27,2)3)35(4,43)19-18-26(45-31(40)23-13-8-6-9-14-23)36(37,5)30(28)47-32(41)24-15-10-7-11-16-24/h6-17,20-21,26-30,43H,18-19H2,1-5H3/t26-,27+,28+,29+,30+,35-,36-,37-/m0/s1
InChIKey: InChIKey=JXGCNKVXYMRHLB-SSBDKQDOSA-N
Formula: C37H39N1O10
Molecular Weight: 657.70771
Exact Mass: 657.257396
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) | 77.7 |
| 2 (CH2) | 24.6 |
| 3 (CH2) | 38.6 |
| 4 (C) | 71.1 |
| 5 (C) | 92.5 |
| 6 (CH) | 77 |
| 7 (CH) | 52.5 |
| 8 (CH) | 70.6 |
| 9 (CH) | 73.9 |
| 10 (C) | 50.2 |
| 11 (C) | 83.3 |
| 12 (CH3) | 29.6 |
| 13 (CH3) | 23.8 |
| 14 (CH3) | 12.9 |
| 15 (CH3) | 23.3 |
| 1a (C) | 164.7 |
| 1b (C) | 129.4 |
| 1c (CH) | 129.5 |
| 1d (CH) | 128.6 |
| 1e (CH) | 132.6 |
| 1f (CH) | 128.6 |
| 1g (CH) | 129.5 |
| 6a (C) | 165.4 |
| 6b (C) | 125.7 |
| 6c (CH) | 150.8 |
| 6e (CH) | 154 |
| 6f (CH) | 123.5 |
| 6g (CH) | 137.5 |
| 8a (C) | 169.8 |
| 8b (CH3) | 20.9 |
| 9a (C) | 164.7 |
| 9b (C) | 129.4 |
| 9c (CH) | 129.1 |
| 9d (CH) | 128 |
| 9e (CH) | 132.4 |
| 9f (CH) | 128 |
| 9g (CH) | 129.1 |
