Spektraris NMR
(4β,18S,22R)-1,26-Dioxo-18,20:22,26-diepoxyergosta-2,5,24-triene-4,18-diyl diacetate
Common Name: (4β,18S,22R)-1,26-Dioxo-18,20:22,26-diepoxyergosta-2,5,24-triene-4,18-diyl diacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H40O8/c1-16-15-27(39-28(36)17(16)2)31(6)25-11-9-22-20-7-8-23-24(37-18(3)33)10-12-26(35)30(23,5)21(20)13-14-32(22,25)29(40-31)38-19(4)34/h8,10,12,20-22,24-25,27,29H,7,9,11,13-15H2,1-6H3/t20-,21+,22+,24+,25-,27-,29+,30-,31-,32-/m1/s1
InChIKey: InChIKey=GBCVECRLRGQTDA-KSBVNGQPSA-N
Formula: C32H40O8
Molecular Weight: 552.656418
Exact Mass: 552.272318
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Misico, R.I., Gil, R.R., Oberti, J.C., Veleiro, A.S., Burton, G. J Nat Prod (2000) 63, 1329-32
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 |
| 2 (CH) | 133.2 |
| 3 (CH) | 140.2 |
| 4 (CH) | 69.7 |
| 5 (C) | 134.5 |
| 6 (CH) | 130.7 |
| 7 (CH2) | 31 |
| 8 (CH) | 33.2 |
| 9 (CH) | 42.3 |
| 10 (C) | 49.1 |
| 11 (CH2) | 26.3 |
| 12 (CH2) | 34.8 |
| 13 (C) | 57.9 |
| 14 (CH) | 56.5 |
| 15 (CH2) | 24.9 |
| 16 (CH2) | 25.5 |
| 17 (CH) | 56.5 |
| 18 (CH) | 99.3 |
| 19 (CH3) | 21.3 |
| 20 (C) | 86.6 |
| 21 (CH3) | 21.1 |
| 22 (CH) | 80.2 |
| 23 (CH2) | 31.3 |
| 24 (C) | 147.4 |
| 25 (C) | 122.6 |
| 26 (C) | 165.9 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.4 |
| 4a (C) | 170.1 |
| 4b (CH3) | 21.5 |
| 18a (C) | 170.2 |
| 18b (CH3) | 21.5 |
