Spektraris NMR
Withajardins B
Common Name: Withajardins B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O8/c1-22-12-16(17(35-21(22)31)13-24(22,3)32)27(34)10-9-26(33)15-11-20-28(36-20)19(30)6-5-18(29)25(28,4)14(15)7-8-23(26,27)2/h5-6,14-17,19-20,30,32-34H,7-13H2,1-4H3/t14-,15+,16+,17-,19-,20+,22-,23-,24?,25-,26+,27-,28+/m0/s1
InChIKey: InChIKey=BVFBNOGBUHPKMV-ATRPHUOLSA-N
Formula: C28H38O8
Molecular Weight: 502.597593
Exact Mass: 502.256668
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Echeverri, F., Quinones, W., Torres, F., Cardona, G., Archbold, R., Luis, J.G., Gonzalez, A.G. Phytochemistry (1995) 40, 923-5
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) | 201.6 |
| 2 (CH) | 131.3 |
| 3 (CH) | 145 |
| 4 (CH) | 68.6 |
| 5 (C) | 63 |
| 6 (CH) | 59.2 |
| 7 (CH2) | 24.9 |
| 8 (CH) | 33.3 |
| 9 (CH) | 36.8 |
| 10 (C) | 47.1 |
| 11 (CH2) | 19.3 |
| 12 (CH2) | 25.2 |
| 13 (C) | 50 |
| 14 (C) | 85.1 |
| 15 (CH2) | 23.1 |
| 16 (CH2) | 35.9 |
| 17 (C) | 84.2 |
| 18 (CH3) | 18.5 |
| 19 (CH3) | 16.1 |
| 20 (CH) | 42 |
| 21 (CH2) | 26 |
| 22 (CH) | 76.5 |
| 23 (CH2) | 40.8 |
| 24 (C) | 69.6 |
| 25 (C) | 47.3 |
| 26 (C) | 177.2 |
| 27 (CH3) | 14.5 |
| 28 (CH3) | 27.7 |
