Spektraris NMR
(2R,3R,3aS,6S,7aS)-6-Methoxy-2-methyl-3-phenylhexahydro-1-benzofuran-5(4H)-one
Common Name: (2R,3R,3aS,6S,7aS)-6-Methoxy-2-methyl-3-phenylhexahydro-1-benzofuran-5(4H)-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C16H20O3/c1-10-16(11-6-4-3-5-7-11)12-8-13(17)15(18-2)9-14(12)19-10/h3-7,10,12,14-16H,8-9H2,1-2H3/t10-,12-,14+,15+,16+/m1/s1
InChIKey: InChIKey=KLXRBHMWDIWPNH-SKRHZPJPSA-N
Formula: C16H20O3
Molecular Weight: 260.328804
Exact Mass: 260.141245
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Awale, S., Shrestha, S.P., Tezuka, Y., Ueda, J.Y., Matsushige, K., Kadota, S. J Nat Prod (2005) 68, 858-64
Species:
Notes: Family : Flavonoids, Type : Neoflavonoids; 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 |
|---|---|
| 2 (CH) | 81.6 |
| 3 (CH3) | 19.1 |
| 4 (CH) | 60.7 |
| 5 (CH2) | 40.5 |
| 6 (C) | 209.5 |
| 7 (CH) | 79.1 |
| 8 (CH2) | 34.1 |
| 9 (CH) | 74.8 |
| 10 (CH) | 47.2 |
| 1' (C) | 139.6 |
| 2' (CH) | 128.9 |
| 3' (CH) | 127.7 |
| 4' (CH) | 127.2 |
| 5' (CH) | 127.7 |
| 6' (CH) | 128.9 |
| 7a (CH3) | 58.3 |
