Spektraris NMR
12-O-Methyljaborosalactone-38
Common Name: 12-O-Methyljaborosalactone-38
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H38O7/c1-15-11-21(35-24(31)16(15)2)20-14-34-29(33-5)13-19-17(18-8-10-27(20,32)26(18,29)4)12-23-28(36-23)9-6-7-22(30)25(19,28)3/h6-7,17-21,23,32H,8-14H2,1-5H3/t17-,18-,19-,20?,21?,23+,25-,26-,27+,28+,29-/m0/s1
InChIKey: InChIKey=HUDQCGDJEFJNAU-WDMIWORASA-N
Formula: C29H38O7
Molecular Weight: 498.608924
Exact Mass: 498.261754
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Nicotra, V.E., Gil, R.R., Oberti, J.C., Burton, G. J Nat Prod (2007) 70, 808-12
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) | 202.6 |
| 2 (CH) | 129.6 |
| 3 (CH) | 144.1 |
| 4 (CH2) | 31.2 |
| 5 (C) | 62 |
| 6 (CH) | 63 |
| 7 (CH2) | 31.2 |
| 8 (CH) | 28.5 |
| 9 (CH) | 42.3 |
| 10 (C) | 51.2 |
| 11 (CH2) | 31.2 |
| 12 (C) | 102.8 |
| 13 (C) | 48.2 |
| 14 (CH) | 50.3 |
| 15 (CH2) | 24.1 |
| 16 (CH2) | 35.1 |
| 17 (C) | 78.9 |
| 18 (CH3) | 12.1 |
| 19 (CH3) | 14.6 |
| 20 (CH) | 47.1 |
| 21 (CH2) | 60 |
| 22 (CH) | 76.5 |
| 23 (CH2) | 35.1 |
| 24 (C) | 149.2 |
| 25 (C) | 121.9 |
| 26 (C) | 165.2 |
| 27 (CH3) | 12.3 |
| 28 (CH3) | 20.3 |
| 12a (CH3) | 47.8 |
