Spektraris NMR
4-(3-hydroxy-3-methylbutyl)grebustol-B + 4'-(3-hydroxy-3-methylbutyl)grebustol-B
Common Name: 4-(3-hydroxy-3-methylbutyl)grebustol-B + 4'-(3-hydroxy-3-methylbutyl)grebustol-B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H46O5/c1-31(2,36)18-17-28-29(34)21-25(22-30(28)35)16-14-12-10-8-6-4-3-5-7-9-11-13-15-24-19-26(32)23-27(33)20-24/h4,6,19-23,32-36H,3,5,7-18H2,1-2H3/b6-4-
InChIKey: InChIKey=WEQXOXQDSPCFTN-XQRVVYSFSA-N
Formula: C31H46O5
Molecular Weight: 498.695112
Exact Mass: 498.334525
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Wang, H., Leach, D.N., Thomas, M.C., Blanksby, S.J., Forster, P.I., Waterman, P.G. Nat. Prod. Commun. (2009) 4, 951-8
Species:
Notes: Family : Aromatics, Type : Resorcinols; 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 (C) | 146.5 |
| 2 (CH) | 108.1 |
| 3 (C) | 159.4 |
| 4 (CH) | 101.1 |
| 5 (C) | 159.4 |
| 6 (CH) | 108.1 |
| 1' (CH2) | 28.3 |
| 2' (CH2) | 30.9 |
| 3' (CH2) | 30.8 |
| 4' (CH2) | 30.7 |
| 5' (CH2) | 30.4 |
| 6' (CH2) | 32.6 |
| 7' (CH2) | 37.1 |
| 8' (CH) | 130.9 |
| 9' (CH) | 131.1 |
| 10' (CH2) | 36.9 |
| 11' (CH2) | 32.4 |
| 12' (CH2) | 30.5 |
| 13' (CH2) | 30.4 |
| 14' (CH2) | 28.3 |
| 1'' (C) | 142.8 |
| 2'' (CH) | 108.1 |
| 3'' (C) | 157 |
| 4'' (C) | 113.1 |
| 5'' (C) | 157 |
| 6'' (CH) | 108.1 |
| 1''' (CH2) | 19.3 |
| 2''' (CH2) | 43.7 |
| 3''' (C) | 72.1 |
| 4''' (CH3) | 29.3 |
| 5''' (CH3) | 29.3 |
