Spektraris NMR
(-)-Jaborolone
Common Name: (-)-Jaborolone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O8/c1-13-14(2)23(31)35-21(13)22-15(3)26(32)10-8-17-16-11-20(30)27(33)9-6-7-19(29)24(27,4)18(16)12-28(34,36-22)25(17,26)5/h6-7,15-18,21-22,32-34H,8-12H2,1-5H3/t15-,16+,17+,18+,21+,22+,24+,25+,26-,27+,28+/m1/s1
InChIKey: InChIKey=HZUQVZVSVLYUHR-LYCOEHRGSA-N
Formula: C28H36O8
Molecular Weight: 500.581712
Exact Mass: 500.241018
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Fajardo, V., Podesta, F., Shamma, M., Freyer, A.J. J Nat Prod (1991) 54, 554-63
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) | 201.5 |
| 2 (CH) | 127.72 |
| 3 (CH) | 141.58 |
| 4 (CH2) | 31.21 |
| 5 (C) | 82.12 |
| 6 (C) | 209.1 |
| 7 (CH2) | 30.22 |
| 8 (CH) | 37.43 |
| 9 (CH) | 37.94 |
| 10 (C) | 55.45 |
| 11 (CH2) | 39.92 |
| 12 (C) | 101.67 |
| 13 (C) | 47.77 |
| 14 (CH) | 46.31 |
| 15 (CH2) | 22.52 |
| 16 (CH2) | 33.58 |
| 17 (C) | 79.48 |
| 18 (CH3) | 10.55 |
| 19 (CH3) | 13.8 |
| 20 (CH) | 35.18 |
| 21 (CH3) | 12.17 |
| 22 (CH) | 69.05 |
| 23 (CH) | 82.52 |
| 24 (C) | 156.05 |
| 25 (C) | 125.18 |
| 26 (C) | 175.46 |
| 27 (CH3) | 8.44 |
| 28 (CH3) | 12.17 |
