Spektraris NMR
(22R)-5b,6b :14a,17 : 14b,26-triepoxy-2a-ethoxy-13,20,22-trihydroxy-1,15-dioxo-16a,24-cyclo-13,14-secoergosta-18,27-dioic acid 18!20,27!22-dilactone
Common Name: (22R)-5b,6b :14a,17 : 14b,26-triepoxy-2a-ethoxy-13,20,22-trihydroxy-1,15-dioxo-16a,24-cyclo-13,14-secoergosta-18,27-dioic acid 18!20,27!22-dilactone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H36O11/c1-5-36-13-8-17(31)25(3)14-6-7-27(35)23(34)40-26(4)19-11-24(2)16(22(33)38-19)12-37-29(21(32)20(24)30(26,27)41-29)15(14)9-18-28(25,10-13)39-18/h13-16,18-20,35H,5-12H2,1-4H3/t13-,14+,15-,16+,18-,19-,20+,24-,25+,26+,27-,28-,29?,30+/m1/s1
InChIKey: InChIKey=MHHHJVJSZBKXRH-QCCPAVIHSA-N
Formula: C30H36O11
Molecular Weight: 572.601398
Exact Mass: 572.225762
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Li, Y.Z., Pan, Y.M., Huang, X.Y., Wang, H.S. Helv Chim Acta (2008) 91, 2284-91
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) | 213.6 |
| 2 (CH2) | 43 |
| 3 (CH) | 71.1 |
| 4 (CH2) | 37.3 |
| 5 (C) | 62.9 |
| 6 (CH) | 63.1 |
| 7 (CH2) | 24.9 |
| 8 (CH) | 36.8 |
| 9 (CH) | 33.7 |
| 10 (C) | 53.6 |
| 11 (CH2) | 23.2 |
| 12 (CH2) | 25.6 |
| 13 (C) | 80 |
| 14 (C) | 107 |
| 15 (C) | 207.5 |
| 16 (CH) | 56.2 |
| 17 (C) | 79.3 |
| 18 (C) | 172.2 |
| 19 (CH3) | 14.8 |
| 20 (C) | 81 |
| 21 (CH3) | 21.4 |
| 22 (CH) | 76.8 |
| 23 (CH2) | 33 |
| 24 (C) | 31.1 |
| 25 (CH) | 50.8 |
| 26 (C) | 166.6 |
| 27 (CH2) | 60.7 |
| 28 (CH3) | 26.4 |
| 3a (CH2) | 63.5 |
| 3b (CH3) | 15.2 |
