Spektraris NMR
Daucosterol
Common Name: Daucosterol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
InChIKey: InChIKey=NPJICTMALKLTFW-OFUAXYCQSA-N
Formula: C35H60O6
Molecular Weight: 576.848631
Exact Mass: 576.43899
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Lendl, A., Werner, I., Glasl, S., Kletter, C., Mucaji, P., Presser, A., Reznicek, G., Jurenitsch, J., Taylor, D.W. Phytochemistry (2005) 66, 2381-7
Species:
Notes: Family : Steroids, Type : Stigmastanes; 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 (CH2) | 36.8 |
| 2 (CH2) | 29 |
| 3 (CH) | 78.4 |
| 4 (CH2) | 38.1 |
| 5 (C) | 139.9 |
| 6 (CH) | 121.4 |
| 7 (CH2) | 31.4 |
| 8 (CH) | 31.4 |
| 9 (CH) | 49.7 |
| 10 (C) | 36.2 |
| 11 (CH2) | 20.5 |
| 12 (CH2) | 39.3 |
| 13 (C) | 41.8 |
| 14 (CH) | 56.3 |
| 15 (CH2) | 23.7 |
| 16 (CH2) | 27.7 |
| 17 (CH) | 55.5 |
| 18 (CH3) | 11.1 |
| 19 (CH3) | 18.5 |
| 20 (CH) | 35.6 |
| 21 (CH3) | 18 |
| 22 (CH2) | 33.4 |
| 23 (CH2) | 25.4 |
| 24 (CH) | 45.4 |
| 25 (CH) | 28.6 |
| 26 (CH3) | 18.1 |
| 27 (CH3) | 18.9 |
| 1' (CH) | 100.6 |
| 2' (CH) | 73.1 |
| 3' (CH) | 76.1 |
| 4' (CH) | 69.7 |
| 5' (CH) | 75.6 |
| 6' (CH2) | 61.1 |
| 24a (CH2) | 22.5 |
| 24b (CH3) | 11.1 |
