Spektraris NMR
Jaborosalactone 45
Common Name: Jaborosalactone 45
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H34O7/c1-12-13(2)24(30)33-22(12)23-14(3)26(31)9-8-18-16-10-20(29)15-6-5-7-19(28)21(15)17(16)11-27(32,34-23)25(18,26)4/h5-7,14,16-18,20,22-23,28-29,31-32H,8-11H2,1-4H3/t14-,16-,17+,18+,20-,22?,23+,25+,26-,27+/m1/s1
InChIKey: InChIKey=GBALDQDQKBKJBM-HFTVBPQWSA-N
Formula: C27H34O7
Molecular Weight: 470.555689
Exact Mass: 470.230453
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) | 155.2 |
| 2 (CH) | 115.8 |
| 3 (CH) | 126.9 |
| 4 (CH) | 122.4 |
| 5 (C) | 140.1 |
| 6 (CH) | 68.1 |
| 7 (CH2) | 33.2 |
| 8 (CH) | 32.4 |
| 9 (CH) | 40.7 |
| 10 (C) | 126.3 |
| 11 (CH2) | 38.3 |
| 12 (C) | 99.3 |
| 13 (C) | 48.8 |
| 14 (CH) | 44.8 |
| 15 (CH2) | 22.6 |
| 16 (CH2) | 34.1 |
| 17 (C) | 80.7 |
| 18 (CH3) | 12.2 |
| 20 (CH) | 35.8 |
| 21 (CH3) | 9.8 |
| 22 (CH) | 68.5 |
| 23 (CH) | 82.5 |
| 24 (C) | 158 |
| 25 (C) | 123.5 |
| 26 (C) | 175.6 |
| 27 (CH3) | 8 |
| 28 (CH3) | 11.8 |
