Spektraris NMR
Phyperunolide F
Common Name: Phyperunolide F
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H44O9/c1-7-37-19-14-20(31)26(5)17-8-9-25(4)28(35,18(17)13-22-30(26,39-22)23(19)32)10-11-29(25,36)27(6,34)21-12-15(2)16(3)24(33)38-21/h17-19,21-23,32,34-36H,7-14H2,1-6H3/t17-,18+,19-,21+,22+,23-,25-,26-,27-,28+,29-,30-/m0/s1
InChIKey: InChIKey=CCXSSZZGSPYPCR-XEWZXFMASA-N
Formula: C30H44O9
Molecular Weight: 548.666114
Exact Mass: 548.298533
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Lan, Y.H., Chang, F.R., Pan, M.J., Wu, C.C., Wu, S.J., Chen, S.L., Wang, S.S., Wu, M.J., Wu, Y.C. Food Chem (2009) 116, 462-9
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 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) | 210 |
| 2 (CH2) | 41.5 |
| 3 (CH) | 76.8 |
| 4 (CH) | 75.2 |
| 5 (C) | 65.1 |
| 6 (CH) | 59.2 |
| 7 (CH2) | 26.6 |
| 8 (CH) | 34.7 |
| 9 (CH) | 36.6 |
| 10 (C) | 51 |
| 11 (CH2) | 21.7 |
| 12 (CH2) | 30.3 |
| 13 (C) | 55 |
| 14 (C) | 81.8 |
| 15 (CH2) | 33 |
| 16 (CH2) | 37.2 |
| 17 (C) | 88.2 |
| 18 (CH3) | 20.7 |
| 19 (CH3) | 15.1 |
| 20 (C) | 79.3 |
| 21 (CH3) | 20.2 |
| 22 (CH) | 81.6 |
| 23 (CH2) | 35.1 |
| 24 (C) | 151 |
| 25 (C) | 121.4 |
| 26 (C) | 166.9 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 19.6 |
| 3a (CH2) | 64.3 |
| 3b (CH3) | 15.6 |
