Spektraris NMR
(-)-Brevenal
Common Name: (-)-Brevenal
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H60O8/c1-8-9-10-11-15-33-37(5,42)19-16-30-31(43-33)17-20-38(6)35(44-30)23-32-36(47-38)28(41)24-39(7)34(45-32)22-27(4)29(46-39)14-12-13-25(2)26(3)18-21-40/h8-10,13,18,21,27-36,41-42H,1,11-12,14-17,19-20,22-24H2,2-7H3/b10-9-,25-13+,26-18+/t27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+/m0/s1
InChIKey: InChIKey=JPBOABGEVHVPNM-LPEULFRDSA-N
Formula: C39H60O8
Molecular Weight: 656.890385
Exact Mass: 656.428819
NMR Solvent: C6D6
MHz:
Calibration:
NMR references: 13C - Fuwa, H., Ebine, M., Bourdelais, A.J., Baden, D.G., Sasaki, M. J Am Chem Soc (2006) 128, 16989-99
Species:
Notes: Family : Polyketides, Type : Polycyclic-ethers; 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) | 191 |
| 2 (CH) | 126 |
| 3 (C) | 156.7 |
| 4 (C) | 135.8 |
| 5 (CH) | 134.6 |
| 6 (CH2) | 26.4 |
| 7 (CH2) | 32.7 |
| 8 (CH) | 70.9 |
| 9 (CH) | 33.4 |
| 10 (CH2) | 35.3 |
| 11 (CH) | 76.5 |
| 12 (C) | 77.2 |
| 13 (CH2) | 48 |
| 14 (CH) | 69.9 |
| 15 (CH) | 75 |
| 16 (CH) | 73.7 |
| 17 (CH2) | 34.5 |
| 18 (CH) | 82 |
| 19 (C) | 76.7 |
| 20 (CH2) | 37.8 |
| 21 (CH2) | 29.8 |
| 22 (CH) | 86.3 |
| 23 (CH) | 84.8 |
| 24 (CH2) | 29.4 |
| 25 (CH2) | 38.8 |
| 26 (C) | 73.9 |
| 27 (CH) | 87.4 |
| 28 (CH2) | 30.6 |
| 29 (CH2) | 25.3 |
| 30 (CH) | 133 |
| 31 (CH) | 130.1 |
| 32 (CH) | 132.7 |
| 33 (CH2) | 117 |
| 34 (CH3) | 14 |
| 35 (CH3) | 13.7 |
| 36 (CH3) | 12.9 |
| 37 (CH3) | 19.5 |
| 38 (CH3) | 16.2 |
| 39 (CH3) | 23.5 |
