Spektraris NMR
12-O-Methyl-jaborosalactone 45
Common Name: 12-O-Methyl-jaborosalactone 45
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O7/c1-13-14(2)25(31)34-23(13)24-15(3)27(32)10-9-19-17-11-21(30)16-7-6-8-20(29)22(16)18(17)12-28(33-5,35-24)26(19,27)4/h6-8,15,17-19,21,23-24,29-30,32H,9-12H2,1-5H3/t15-,17-,18+,19+,21-,23?,24+,26+,27-,28+/m1/s1
InChIKey: InChIKey=AANVIZIEDAFIIC-KYDVVPGUSA-N
Formula: C28H36O7
Molecular Weight: 484.582307
Exact Mass: 484.246104
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) | 154.9 |
| 2 (CH) | 115.7 |
| 3 (CH) | 127 |
| 4 (CH) | 122.7 |
| 5 (C) | 140.4 |
| 6 (CH) | 68.1 |
| 7 (CH2) | 33.2 |
| 8 (CH) | 32.5 |
| 9 (CH) | 40.7 |
| 10 (C) | 127 |
| 11 (CH2) | 29.6 |
| 12 (C) | 102.6 |
| 13 (C) | 48.9 |
| 14 (CH) | 45 |
| 15 (CH2) | 22.4 |
| 16 (CH2) | 33.7 |
| 17 (C) | 80.1 |
| 18 (CH3) | 12.4 |
| 20 (CH) | 35.6 |
| 21 (CH3) | 10.3 |
| 22 (CH) | 68.9 |
| 23 (CH) | 82.6 |
| 24 (C) | 156.7 |
| 25 (C) | 124.4 |
| 26 (C) | 175.1 |
| 27 (CH3) | 8.3 |
| 28 (CH3) | 12.2 |
| 12a (CH3) | 48 |
