Spektraris NMR
(3S)-6-Acetyl-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-3beta,4alpha-diol
Common Name: (3S)-6-Acetyl-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-3beta,4alpha-diol
Synonyms: (3S)-6-Acetyl-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-3beta,4alpha-diol
CAS Registry Number:
InChI: InChI=1S/C13H16O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(16)13(2,3)17-10/h4-6,11-12,15-16H,1-3H3/t11-,12+/m1/s1
InChIKey: InChIKey=AMJRVNUEWFTIFW-NEPJUHHUSA-N
Formula: C13H16O4
Molecular Weight: 236.264238
Exact Mass: 236.104859
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Machida, K., Trifonov, L.S., Ayer, W.A., Lu, Z.X., Laroche, A., Huang, H.C., Cheng, K.J., Zantige, J.L. Phytochemistry (2001) 58, 173-7
Species:
Notes: Family : Chromans, Type : Chromones; 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 (C) | 81 |
| 3 (CH) | 76.4 |
| 4 (CH) | 69.6 |
| 5 (CH) | 130.7 |
| 6 (C) | 131.2 |
| 7 (CH) | 131 |
| 8 (CH) | 117.9 |
| 9 (C) | 158.5 |
| 10 (C) | 126 |
| 2a (CH3) | 19.7 |
| 2b (CH3) | 27.1 |
| 6a (C) | 199.4 |
| 6b (CH3) | 26.4 |
