Spektraris NMR
(20R,22R)-5,6beta,14,20,22,27-Hexahydroxy-1-oxo-5alpha-ergosta-24-ene-26-oic acid delta-lactone
Common Name: (20R,22R)-5,6beta,14,20,22,27-Hexahydroxy-1-oxo-5alpha-ergosta-24-ene-26-oic acid delta-lactone
Synonyms: (20R,22R)-5,6beta,14,20,22,27-Hexahydroxy-1-oxo-5alpha-ergosta-24-ene-26-oic acid delta-lactone
CAS Registry Number:
InChI: InChI=1S/C28H42O8/c1-15-12-22(36-23(32)16(15)14-29)26(4,33)19-8-11-27(34)18-13-21(31)28(35)9-5-6-20(30)25(28,3)17(18)7-10-24(19,27)2/h17-19,21-22,29,31,33-35H,5-14H2,1-4H3/t17-,18+,19-,21+,22+,24+,25-,26+,27+,28-/m0/s1
InChIKey: InChIKey=AYSGOPOJGPEGSU-DFDLQTNDSA-N
Formula: C28H42O8
Molecular Weight: 506.629356
Exact Mass: 506.287968
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ahmad, S., Malik, A., Yasmin, R., Ullah, N., Gul, W., Khan, P.M., Nawaz, H.R., Afza, N. Phytochemistry (1999) 50, 647-51
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) | 214.7 |
| 2 (CH2) | 30.4 |
| 3 (CH2) | 27.2 |
| 4 (CH2) | 34.1 |
| 5 (C) | 78.7 |
| 6 (CH) | 75.5 |
| 7 (CH2) | 40.8 |
| 8 (CH) | 34.2 |
| 9 (CH) | 39.9 |
| 10 (C) | 52.3 |
| 11 (CH2) | 23.1 |
| 12 (CH2) | 32.6 |
| 13 (C) | 47.8 |
| 14 (C) | 83.8 |
| 15 (CH2) | 32 |
| 16 (CH2) | 21.3 |
| 17 (CH) | 50.3 |
| 18 (CH3) | 18.3 |
| 19 (CH3) | 19.1 |
| 20 (C) | 76.9 |
| 21 (CH3) | 20 |
| 22 (CH) | 81.1 |
| 23 (CH2) | 32.8 |
| 24 (C) | 156.5 |
| 25 (C) | 121.9 |
| 26 (C) | 164.2 |
| 27 (CH2) | 57.9 |
| 28 (CH3) | 20.8 |
