Spektraris NMR
Jaborosalactone 46
Common Name: Jaborosalactone 46
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H40O9/c1-14-15(2)24(33)37-22(14)23-16(3)27(34)10-8-18-17-11-21(32)28(35)9-6-7-20(31)26(28,13-30)19(17)12-29(36-5,38-23)25(18,27)4/h6-7,16-19,21-23,30,32,34-35H,8-13H2,1-5H3/t16-,17+,18+,19+,21-,22?,23+,25+,26+,27-,28+,29+/m1/s1
InChIKey: InChIKey=BKBSWFJLJNUNEN-ZDKWHAKVSA-N
Formula: C29H40O9
Molecular Weight: 532.623616
Exact Mass: 532.267233
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Cirigliano, A.M., Veleiro, A.S., Misico, R.I., Tettamanzi, M.C., Oberti, J.C., Burton, G. J Nat Prod (2007) 70, 1644-6
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) | 200.8 |
| 2 (CH) | 129.4 |
| 3 (CH) | 142.9 |
| 4 (CH2) | 31 |
| 5 (C) | 76.7 |
| 6 (CH) | 72.2 |
| 7 (CH2) | 30 |
| 8 (CH) | 37.2 |
| 9 (CH) | 37.2 |
| 10 (C) | 57.7 |
| 11 (CH2) | 35.4 |
| 12 (C) | 102.2 |
| 13 (C) | 48.1 |
| 14 (CH) | 46.6 |
| 15 (CH2) | 22.5 |
| 16 (CH2) | 33.6 |
| 17 (C) | 79.8 |
| 18 (CH3) | 12.3 |
| 19 (CH2) | 63.3 |
| 20 (CH) | 35.2 |
| 21 (CH3) | 10.4 |
| 22 (CH) | 68.9 |
| 23 (CH) | 82.7 |
| 24 (C) | 156.6 |
| 25 (C) | 125 |
| 26 (C) | 176.1 |
| 27 (CH3) | 8.2 |
| 28 (CH3) | 12.1 |
| 12a (CH3) | 47.9 |
