Spektraris NMR
16,24-Cyclo-13,14-secoergost-2-ene-18,26-dioic Acid 14:17,14:27-Diepoxy-5α,6β,11β,13,20,22-hexahydroxy-1,15-dioxo-γ-lactone
Common Name: 16,24-Cyclo-13,14-secoergost-2-ene-18,26-dioic Acid 14:17,14:27-Diepoxy-5α,6β,11β,13,20,22-hexahydroxy-1,15-dioxo-γ-lactone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H32O12/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/h4-5,11-13,15-18,29,31,35-36H,6-10H2,1-3H3/t11-,12+,13+,15-,16-,17-,18?,22-,23-,24+,25+,26?,27?,28+/m1/s1
InChIKey: InChIKey=TVJCXNHCDJLAKM-IQFXVIQUSA-N
Formula: C28H32O12
Molecular Weight: 560.547568
Exact Mass: 560.189376
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Choudhary, M.I., Yousaf, S., Ahmed, S., Yasmeen, K. Chem Biodiversity (2005) 2, 1164-73
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) | 127.8 |
| 3 (CH) | 143.3 |
| 4 (CH2) | 37.2 |
| 5 (C) | 78.8 |
| 6 (CH) | 73.9 |
| 7 (CH2) | 31.1 |
| 8 (CH) | 38.6 |
| 9 (CH) | 30.9 |
| 10 (C) | 54.6 |
| 11 (CH) | 68 |
| 12 (CH2) | 32.2 |
| 13 (C) | 80.4 |
| 14 (C) | 107.3 |
| 15 (C) | 208.3 |
| 16 (CH) | 56 |
| 17 (C) | 79.8 |
| 18 (C) | 172.1 |
| 19 (CH3) | 21.2 |
| 20 (C) | 80.9 |
| 21 (CH3) | 26.5 |
| 22 (CH) | 77 |
| 23 (CH2) | 32.9 |
| 24 (C) | 31.1 |
| 25 (CH) | 50.9 |
| 26 (C) | 166.9 |
| 27 (CH2) | 60.7 |
| 28 (CH3) | 14.5 |
