Spektraris NMR
Brevisin
Common Name: Brevisin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H62O11/c1-21(22(2)13-16-40)9-8-10-28-23(3)34(44)36-30(46-28)19-33-38(6,50-36)15-12-31(43)39(7,49-33)20-25-17-27(42)35-29(45-25)11-14-37(5)32(47-35)18-26(41)24(4)48-37/h9,13,16,23-36,41-44H,8,10-12,14-15,17-20H2,1-7H3/b21-9+,22-13+/t23-,24-,25-,26+,27+,28+,29-,30-,31+,32-,33+,34+,35+,36-,37+,38-,39-/m1/s1
InChIKey: InChIKey=TWCVJOCBMKLVLJ-RJBHXHHKSA-N
Formula: C39H62O11
Molecular Weight: 706.904481
Exact Mass: 706.429213
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Satake, M., Campbell, A., Van Wagoner, R.M., Bourdelais, A.J., Jacocks, H., Baden, D.G., Wright, J.L.C. J Org Chem (2009) 74, 989-94
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) | 191.8 |
| 2 (CH) | 125.8 |
| 3 (C) | 157.8 |
| 4 (C) | 136.2 |
| 5 (CH) | 135.5 |
| 6 (CH2) | 26.6 |
| 7 (CH2) | 32.1 |
| 8 (CH) | 74.5 |
| 9 (CH) | 41.1 |
| 10 (CH) | 72.2 |
| 11 (CH) | 70.4 |
| 12 (CH) | 71.7 |
| 13 (CH2) | 35.6 |
| 14 (CH) | 71.6 |
| 15 (C) | 78.8 |
| 16 (CH2) | 35.8 |
| 17 (CH2) | 26.8 |
| 18 (CH) | 73.5 |
| 19 (C) | 81.1 |
| 20 (CH2) | 48 |
| 21 (CH) | 68.9 |
| 22 (CH2) | 40.8 |
| 23 (CH) | 67.9 |
| 24 (CH) | 83.8 |
| 25 (CH) | 74.8 |
| 26 (CH2) | 30.1 |
| 27 (CH2) | 39.5 |
| 28 (C) | 77 |
| 29 (CH) | 80.7 |
| 30 (CH2) | 37.5 |
| 31 (CH) | 72.4 |
| 32 (CH) | 71.7 |
| 33 (CH3) | 19.2 |
| 34 (CH3) | 14.3 |
| 35 (CH3) | 13.8 |
| 36 (CH3) | 11.6 |
| 37 (CH3) | 16.7 |
| 38 (CH3) | 21.8 |
| 39 (CH3) | 18.3 |
