Spektraris NMR
Phyperunolide B
Common Name: Phyperunolide B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O9/c1-15-16(14-29)12-21(37-22(15)32)25(4,33)28(36)11-10-26(34)18-13-20(31)27(35)8-5-6-19(30)24(27,3)17(18)7-9-23(26,28)2/h5-6,17-18,20-21,29,31,33-36H,7-14H2,1-4H3/t17-,18+,20+,21+,23-,24-,25-,26+,27-,28-/m0/s1
InChIKey: InChIKey=ZASRUQSHYAZZFL-PCLZMVHQSA-N
Formula: C28H40O9
Molecular Weight: 520.61288
Exact Mass: 520.267233
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) | 205.2 |
| 2 (CH) | 129.1 |
| 3 (CH) | 142 |
| 4 (CH2) | 36.9 |
| 5 (C) | 77.7 |
| 6 (CH) | 75.4 |
| 7 (CH2) | 30.5 |
| 8 (CH) | 35.2 |
| 9 (CH) | 34.7 |
| 10 (C) | 53.1 |
| 11 (CH2) | 23.4 |
| 12 (CH2) | 31.8 |
| 13 (C) | 55.6 |
| 14 (C) | 83.3 |
| 15 (CH2) | 33.3 |
| 16 (CH2) | 37.3 |
| 17 (C) | 88.7 |
| 18 (CH3) | 21.7 |
| 19 (CH3) | 16.1 |
| 20 (C) | 79.5 |
| 21 (CH3) | 19.9 |
| 22 (CH) | 83.2 |
| 23 (CH2) | 30.1 |
| 24 (C) | 154.5 |
| 25 (C) | 121 |
| 26 (C) | 167.4 |
| 27 (CH3) | 12 |
| 28 (CH2) | 60.9 |
