Spektraris NMR
Withajardins C
Common Name: Withajardins C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O9/c1-15(31)37-21-7-6-20(32)27(5)16-8-9-25(3)28(35,17(16)12-22-30(21,27)39-22)10-11-29(25,36)18-13-24(2)23(33)38-19(18)14-26(24,4)34/h6-7,16-19,21-22,34-36H,8-14H2,1-5H3/t16-,17+,18?,19+,21-,22+,24-,25-,26-,27-,28+,29-,30+/m0/s1
InChIKey: InChIKey=KVNUOPRHKWAZTA-VAUSRXFISA-N
Formula: C30H40O9
Molecular Weight: 544.634351
Exact Mass: 544.267233
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Luis, J.G., Echeverri, F., Quinones, W., Gonzalez, A.G., Torres, F., Cardona, G., Archbold, R., Perales, A. Tetrahedron (1994) 50, 1217-26
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) | 200.61 |
| 2 (CH) | 133.73 |
| 3 (CH) | 139.7 |
| 4 (CH) | 71.32 |
| 5 (C) | 60.91 |
| 6 (CH) | 60.73 |
| 7 (CH2) | 25.75 |
| 8 (CH) | 35.98 |
| 9 (CH) | 37.41 |
| 10 (C) | 47.62 |
| 11 (CH2) | 20.87 |
| 12 (CH2) | 25.31 |
| 13 (C) | 50.6 |
| 14 (C) | 86.9 |
| 15 (CH2) | 33.52 |
| 16 (CH2) | 35.92 |
| 17 (C) | 85.09 |
| 18 (CH3) | 19.6 |
| 19 (CH3) | 15.98 |
| 20 (CH) | 41.25 |
| 21 (CH2) | 27.09 |
| 22 (CH) | 77.1 |
| 23 (CH2) | 41.67 |
| 24 (C) | 70.3 |
| 25 (C) | 47.91 |
| 26 (C) | 178.8 |
| 27 (CH3) | 14.52 |
| 28 (CH3) | 27.57 |
| 4a (C) | 170.1 |
| 4b (CH3) | 19.91 |
