Spektraris NMR
16,24-Cyclo-13,14-secoergosta-18,26-dioic acid-14:17,14:27-diepoxy-11β,13,20,22-tetrahydroxy-5α-methoxy-1,15-dioxo-γ-lactone δ-lactone
Common Name: 16,24-Cyclo-13,14-secoergosta-18,26-dioic acid-14:17,14:27-diepoxy-11β,13,20,22-tetrahydroxy-5α-methoxy-1,15-dioxo-γ-lactone δ-lactone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H34O11/c1-23-11-17-25(3)29-19(23)20(32)28(40-29,37-12-14(23)21(33)38-17)13-7-9-26(36-4)8-5-6-16(31)24(26,2)18(13)15(30)10-27(29,35)22(34)39-25/h5-6,13-15,17-19,30,35H,7-12H2,1-4H3/t13-,14+,15+,17-,18?,19?,23-,24-,25+,26+,27-,28?,29+/m1/s1
InChIKey: InChIKey=QMUPPTLVOVRXRI-OMFQAITISA-N
Formula: C29H34O11
Molecular Weight: 558.574781
Exact Mass: 558.210112
NMR Solvent: CD3OD
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) | 206.2 |
| 2 (CH) | 128.4 |
| 3 (CH) | 141 |
| 4 (CH2) | 26 |
| 5 (C) | 78.6 |
| 6 (CH2) | 30.1 |
| 7 (CH2) | 29.6 |
| 8 (CH) | 30 |
| 9 (CH) | 32.1 |
| 10 (C) | 54.6 |
| 11 (CH) | 68.2 |
| 12 (CH2) | 38.2 |
| 13 (C) | 80.4 |
| 14 (C) | 107.4 |
| 15 (C) | 208.2 |
| 16 (CH) | 56.2 |
| 17 (C) | 79.9 |
| 18 (C) | 172.3 |
| 19 (CH3) | 21.2 |
| 20 (C) | 81.2 |
| 21 (CH3) | 26.5 |
| 22 (CH) | 77 |
| 23 (CH2) | 33 |
| 24 (C) | 30 |
| 25 (CH) | 50.9 |
| 26 (C) | 166.8 |
| 27 (CH2) | 60.7 |
| 28 (CH3) | 14.6 |
| 5a (CH3) | 50.9 |
