Spektraris NMR
Withajardins A
Common Name: Withajardins A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O7/c1-23-13-18(20(35-22(23)31)14-25(23,3)32)28(34)12-11-27(33)16-5-6-17-19(29)7-8-21(30)26(17,4)15(16)9-10-24(27,28)2/h6-8,15-16,18-20,29,32-34H,5,9-14H2,1-4H3/t15-,16+,18?,19-,20+,23-,24-,25-,26+,27+,28-/m0/s1
InChIKey: InChIKey=HAZLYHDWDVSCBX-UEIPYGEXSA-N
Formula: C28H38O7
Molecular Weight: 486.598188
Exact Mass: 486.261754
NMR Solvent: DMSO-d6
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) | 203.23 |
| 2 (CH) | 127.4 |
| 3 (CH) | 146.15 |
| 4 (CH) | 67.38 |
| 5 (C) | 138.09 |
| 6 (CH) | 128.75 |
| 7 (CH2) | 24.38 |
| 8 (CH) | 35.77 |
| 9 (CH) | 35.86 |
| 10 (C) | 48.78 |
| 11 (CH2) | 21.17 |
| 12 (CH2) | 26.13 |
| 13 (C) | 49.95 |
| 14 (C) | 85.21 |
| 15 (CH2) | 32.15 |
| 16 (CH2) | 35.73 |
| 17 (C) | 84.26 |
| 18 (CH3) | 18.92 |
| 19 (CH3) | 21.85 |
| 20 (CH) | 41.85 |
| 21 (CH2) | 26 |
| 22 (CH) | 76.54 |
| 23 (CH2) | 40.93 |
| 24 (C) | 69.53 |
| 25 (C) | 47.28 |
| 26 (C) | 177.21 |
| 27 (CH3) | 14.47 |
| 28 (CH3) | 27.67 |
