Spektraris NMR
Physalin X
Common Name: Physalin X
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H30O10/c1-23-10-18-25(3)28-20(23)27(22(33)38-28,35-11-16(23)19(31)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)21(32)37-25/h4-5,8,13-16,18,20,29,34H,6-7,9-11H2,1-3H3/t13-,14-,15+,16+,18+,20+,23+,24-,25-,26+,27+,28-/m0/s1
InChIKey: InChIKey=YANMOPNMEHOFDO-FDWWPGCBSA-N
Formula: C28H30O10
Molecular Weight: 526.532877
Exact Mass: 526.183897
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Chen, R., Liang, J.Y., Liu, R. Helv Chim Acta (2007) 90, 963-6
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) | 45.6 |
| 3 (CH) | 66.3 |
| 4 (CH) | 124.9 |
| 5 (C) | 140.9 |
| 6 (CH) | 126.6 |
| 7 (CH) | 127.5 |
| 8 (CH) | 47.4 |
| 9 (CH) | 35.8 |
| 10 (C) | 50.7 |
| 11 (CH2) | 21.6 |
| 12 (CH2) | 28.1 |
| 13 (C) | 78.3 |
| 14 (C) | 81.3 |
| 15 (C) | 171 |
| 16 (CH) | 47.3 |
| 17 (C) | 82.7 |
| 18 (C) | 172.7 |
| 19 (CH3) | 19 |
| 20 (C) | 82.2 |
| 21 (CH3) | 21.3 |
| 22 (CH) | 76 |
| 23 (CH2) | 29.7 |
| 24 (C) | 28.5 |
| 25 (CH) | 39 |
| 26 (C) | 170.4 |
| 27 (CH2) | 60.6 |
| 28 (CH3) | 29.5 |
