Spektraris NMR
(22R)-1-Oxo-4beta,20,22-trihydroxy-18-acetoxy-5beta-ergosta-2,5,24-triene-26-oic acid delta-lactone
Common Name: (22R)-1-Oxo-4beta,20,22-trihydroxy-18-acetoxy-5beta-ergosta-2,5,24-triene-26-oic acid delta-lactone
Synonyms: (22R)-1-Oxo-4beta,20,22-trihydroxy-18-acetoxy-5beta-ergosta-2,5,24-triene-26-oic acid delta-lactone
CAS Registry Number:
InChI: InChI=1S/C30H40O7/c1-16-14-26(37-27(34)17(16)2)29(5,35)24-10-8-21-19-6-7-22-23(32)9-11-25(33)28(22,4)20(19)12-13-30(21,24)15-36-18(3)31/h7,9,11,19-21,23-24,26,32,35H,6,8,10,12-15H2,1-5H3/t19-,20+,21+,23+,24-,26-,28-,29-,30-/m1/s1
InChIKey: InChIKey=IKBRDIVHAKINMW-HMYADSJLSA-N
Formula: C30H40O7
Molecular Weight: 512.635542
Exact Mass: 512.277404
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Bravo, B.J., Sauvain, M., Gimenez, T.A., Balanza, E., Serani, L., Laprevote, O., Massiot, G., Lavaud, C. J Nat Prod (2001) 64, 720-5
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) | 203.5 |
| 2 (CH) | 129 |
| 3 (CH) | 142.9 |
| 4 (CH) | 69.4 |
| 5 (C) | 139 |
| 6 (CH) | 130.5 |
| 7 (CH2) | 31.1 |
| 8 (CH) | 32.5 |
| 9 (CH) | 42.9 |
| 10 (C) | 49.3 |
| 11 (CH2) | 22.8 |
| 12 (CH2) | 35.1 |
| 13 (C) | 45.4 |
| 14 (CH) | 56.4 |
| 15 (CH2) | 23.7 |
| 16 (CH2) | 21.7 |
| 17 (CH) | 54.9 |
| 18 (CH2) | 61.9 |
| 19 (CH3) | 22.8 |
| 20 (C) | 74.8 |
| 21 (CH3) | 21.2 |
| 22 (CH) | 80.9 |
| 23 (CH2) | 31.6 |
| 24 (C) | 148.5 |
| 25 (C) | 122.1 |
| 26 (C) | 165.8 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.6 |
| 18a (C) | 171.1 |
| 18b (CH3) | 21.2 |
