Spektraris NMR
16,24-Cyclo-13,14-secoergosta-2-ene-18,26-dioicacid-14:17,14:27-diepoxy-5a,11b,13,20,22-pentahydroxy-1,6,15-trioxo-γ-lactone δ-lactone
Common Name: 16,24-Cyclo-13,14-secoergosta-2-ene-18,26-dioicacid-14:17,14:27-diepoxy-5a,11b,13,20,22-pentahydroxy-1,6,15-trioxo-γ-lactone δ-lactone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H30O12/c1-22-9-16-24(3)28-18(22)19(32)27(40-28,37-10-12(22)20(33)38-16)11-7-15(31)25(35)6-4-5-14(30)23(25,2)17(11)13(29)8-26(28,36)21(34)39-24/h4-5,11-13,16-18,29,35-36H,6-10H2,1-3H3/t11-,12+,13+,16-,17?,18?,22-,23-,24+,25+,26-,27?,28+/m1/s1
InChIKey: InChIKey=QKUKJZORBVIWEJ-VIDWNLMWSA-N
Formula: C28H30O12
Molecular Weight: 558.531687
Exact Mass: 558.173726
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Choudhary, M.I., Yousuf, S., Samreen, Ahmed, S., Atta Ur, R. Nat Prod Res (2007) 21, 877-83
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) | 127.5 |
| 3 (CH) | 143.1 |
| 4 (CH2) | 37.2 |
| 5 (C) | 78.6 |
| 6 (C) | 212.2 |
| 7 (CH2) | 31.1 |
| 8 (CH) | 39.6 |
| 9 (CH) | 32.2 |
| 10 (C) | 54.6 |
| 11 (CH) | 68 |
| 12 (CH2) | 38.6 |
| 13 (C) | 80.4 |
| 14 (C) | 107.3 |
| 15 (C) | 208.3 |
| 16 (CH) | 56 |
| 17 (C) | 79.8 |
| 18 (C) | 172.2 |
| 19 (CH3) | 21.2 |
| 20 (C) | 80.9 |
| 21 (CH3) | 26.5 |
| 22 (CH) | 77.3 |
| 23 (CH2) | 32.9 |
| 24 (C) | 31.1 |
| 25 (CH) | 50.9 |
| 26 (C) | 166.9 |
| 27 (CH2) | 60.6 |
| 28 (CH3) | 14.5 |
