Spektraris NMR
Witharistatin
Common Name: Witharistatin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h5,7-8,15-16,19-21,23-24,29,31H,6,9-13H2,1-4H3/t15-,16-,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
InChIKey: InChIKey=UFEAJHDMQVGVJI-NODKRQMBSA-N
Formula: C28H36O6
Molecular Weight: 468.582902
Exact Mass: 468.251189
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Benjumea, D., MartÌnez-Herrera, D., Abdala, S., GutiÈrrez-Luis, J., QuiÒones, W., Cardona, D., Torres, F., Echeverri, F. J Ethnopharmacol (2009) 123, 351
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) | 202.44 |
| 2 (CH) | 132.95 |
| 3 (CH) | 142.13 |
| 4 (CH) | 70.5 |
| 5 (C) | 62.84 |
| 6 (CH) | 60.5 |
| 7 (CH2) | 31.7 |
| 8 (CH) | 28.82 |
| 9 (CH) | 45.11 |
| 10 (C) | 48.39 |
| 11 (CH2) | 22.2 |
| 12 (CH2) | 33.3 |
| 13 (C) | 47.27 |
| 14 (CH) | 57.5 |
| 15 (CH2) | 34.82 |
| 16 (CH) | 125.13 |
| 17 (C) | 155.66 |
| 18 (CH3) | 16.7 |
| 19 (CH3) | 17.69 |
| 20 (CH) | 36.37 |
| 21 (CH3) | 17.25 |
| 22 (CH) | 79.44 |
| 23 (CH2) | 31.5 |
| 24 (C) | 153.05 |
| 25 (C) | 126.13 |
| 26 (C) | 167.17 |
| 27 (CH2) | 57.96 |
| 28 (CH3) | 20.34 |
