Spektraris NMR
Jaborosalactone 12
Common Name: Jaborosalactone 12
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O8/c1-12-13(2)27(36-22(12)32)21(31)14(3)25(33)9-8-16-15-10-20-28(35-20)19(30)7-6-18(29)23(28,4)17(15)11-26(27,34)24(16,25)5/h6-7,14-17,19-21,30-31,33-34H,8-11H2,1-5H3/t14-,15+,16+,17+,19+,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1
InChIKey: InChIKey=JVXBFGLGHWILRJ-JOVLVAPZSA-N
Formula: C28H36O8
Molecular Weight: 500.581712
Exact Mass: 500.241018
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Cirigliano, A.M., Veleiro, A.S., Oberti, J.C., Burton, G. J Nat Prod (2002) 65, 1049-51
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) | 201.1 |
| 2 (CH) | 131.2 |
| 3 (CH) | 142.5 |
| 4 (CH) | 69.3 |
| 5 (C) | 62.7 |
| 6 (CH) | 63.7 |
| 7 (CH2) | 34.2 |
| 8 (CH) | 29.7 |
| 9 (CH) | 44.2 |
| 10 (C) | 47.6 |
| 11 (CH2) | 30.4 |
| 12 (C) | 82.6 |
| 13 (C) | 50.1 |
| 14 (CH) | 41.4 |
| 15 (CH2) | 23.1 |
| 16 (CH2) | 31.3 |
| 17 (C) | 82.6 |
| 18 (CH3) | 12.7 |
| 19 (CH3) | 17.1 |
| 20 (CH) | 40.5 |
| 21 (CH3) | 11.2 |
| 22 (CH) | 71.5 |
| 23 (C) | 97.1 |
| 24 (C) | 157.8 |
| 25 (C) | 130.5 |
| 26 (C) | 173.5 |
| 27 (CH3) | 9.4 |
| 28 (CH3) | 18.7 |
