Spektraris NMR
Brevenalv Acetal
Common Name: Brevenalv Acetal
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3/b12-11-,26-15+,27-23+/t28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39-,40+,41+/m0/s1
InChIKey: InChIKey=HRNWVGKQBDQUKC-MAAOIVCLSA-N
Formula: C41H66O9
Molecular Weight: 702.958906
Exact Mass: 702.470684
NMR Solvent: C6D6
MHz:
Calibration:
NMR references: 13C - Bourdelais, A.J., Jacocks, H.M., Wright, J.L., Bigwarfe, P.M., Jr., Baden, D.G. J Nat Prod (2005) 68, 2-6
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) | 101.5 |
| 2 (CH) | 124 |
| 3 (C) | 136.8 |
| 4 (C) | 141.8 |
| 5 (CH) | 128.7 |
| 6 (CH2) | 26.3 |
| 7 (CH2) | 33.5 |
| 8 (CH) | 71.1 |
| 9 (CH) | 33.8 |
| 10 (CH2) | 35.7 |
| 11 (CH) | 77 |
| 12 (C) | 77.5 |
| 13 (CH2) | 48.3 |
| 14 (CH) | 70.2 |
| 15 (CH) | 75.4 |
| 16 (CH) | 74 |
| 17 (CH2) | 34.9 |
| 18 (CH) | 82.3 |
| 19 (C) | 77.5 |
| 20 (CH2) | 38 |
| 21 (CH2) | 30.2 |
| 22 (CH) | 86.5 |
| 23 (CH) | 85 |
| 24 (CH2) | 29.7 |
| 25 (CH2) | 38.9 |
| 26 (C) | 74.4 |
| 27 (CH) | 87.6 |
| 28 (CH2) | 31 |
| 29 (CH2) | 25.5 |
| 30 (CH) | 133.3 |
| 31 (CH) | 130.5 |
| 32 (CH) | 133 |
| 33 (CH2) | 117.7 |
| 34 (CH3) | 15.2 |
| 35 (CH3) | 14.5 |
| 36 (CH3) | 13.2 |
| 37 (CH3) | 19.6 |
| 38 (CH3) | 16.5 |
| 39 (CH3) | 23.9 |
| 40 (CH3) | 52 |
| 41 (CH3) | 52 |
