Spektraris NMR
Phyperunolide E
Common Name: Phyperunolide E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O9/c1-13-10-19(36-22(32)14(13)2)25(5,33)27(35)9-8-26(34)16-11-20-28(37-20)21(31)17(29)12-18(30)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,29,31,33-35H,6-12H2,1-5H3/t15-,16+,17-,19+,20+,21-,23-,24-,25-,26+,27-,28-/m0/s1
InChIKey: InChIKey=AKXPZRHYDOQYLZ-WQYKXGBASA-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) | 210.7 |
| 2 (CH2) | 44.1 |
| 3 (CH) | 69.2 |
| 4 (CH) | 78.9 |
| 5 (C) | 65.4 |
| 6 (CH) | 59.7 |
| 7 (CH2) | 26.7 |
| 8 (CH) | 34.8 |
| 9 (CH) | 36.8 |
| 10 (C) | 51.1 |
| 11 (CH2) | 21.8 |
| 12 (CH2) | 30.3 |
| 13 (C) | 55 |
| 14 (C) | 81.9 |
| 15 (CH2) | 33 |
| 16 (CH2) | 37.2 |
| 17 (C) | 88.2 |
| 18 (CH3) | 20.8 |
| 19 (CH3) | 15.2 |
| 20 (C) | 79.3 |
| 21 (CH3) | 19.6 |
| 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) | 20.2 |
