Spektraris NMR
(5α,6β,14β,15α,16β,17α,22R)-5,6,14-Trihydroxy-1,26-dioxo-16,17:22,26-diepoxyergosta-2,24-dien-15-yl acetate
Common Name: (5α,6β,14β,15α,16β,17α,22R)-5,6,14-Trihydroxy-1,26-dioxo-16,17:22,26-diepoxyergosta-2,24-dien-15-yl acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O9/c1-14-12-20(38-25(34)15(14)2)16(3)30-24(39-30)23(37-17(4)31)29(36)19-13-22(33)28(35)10-7-8-21(32)27(28,6)18(19)9-11-26(29,30)5/h7-8,16,18-20,22-24,33,35-36H,9-13H2,1-6H3/t16-,18+,19-,20-,22-,23+,24+,26+,27+,28+,29-,30+/m1/s1
InChIKey: InChIKey=XIINLGCQYPFDPD-GCGXNVHFSA-N
Formula: C30H40O9
Molecular Weight: 544.634351
Exact Mass: 544.267233
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Nagafuji, S., Okabe, H., Akahane, H., Abe, F. Biol Pharm Bull (2004) 27, 193
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) | 204.8 |
| 2 (CH) | 128.9 |
| 3 (CH) | 142.3 |
| 4 (CH2) | 36.7 |
| 5 (C) | 77.1 |
| 6 (CH) | 74.8 |
| 7 (CH2) | 29.1 |
| 8 (CH) | 36.4 |
| 9 (CH) | 35.9 |
| 10 (C) | 52.4 |
| 11 (CH2) | 22.9 |
| 12 (CH2) | 33.3 |
| 13 (C) | 47.1 |
| 14 (C) | 82.3 |
| 15 (CH) | 77.3 |
| 16 (CH) | 59.5 |
| 17 (C) | 76.7 |
| 18 (CH3) | 15.9 |
| 19 (CH3) | 15.2 |
| 20 (CH) | 33.6 |
| 21 (CH3) | 14 |
| 22 (CH) | 77 |
| 23 (CH2) | 32.8 |
| 24 (C) | 149.3 |
| 25 (C) | 121.8 |
| 26 (C) | 165.9 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20 |
| 15a (C) | 170.2 |
| 15b (CH3) | 21.1 |
