Spektraris NMR
Withametelin
Common Name: Withametelin
Synonyms: Withametelin
CAS Registry Number:
InChI: InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18-,19-,20-,21+,22-,23+,26-,27+,28-/m0/s1
InChIKey: InChIKey=QUGZOXCXHGEACS-BLLVYBCKSA-N
Formula: C28H36O4
Molecular Weight: 436.584092
Exact Mass: 436.26136
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shingu, K., Furusawa, Y., Nohara, T. Chem Pharm Bull (1989) 37, 2132-5
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) | 204.5 |
| 2 (CH) | 128 |
| 3 (CH) | 145 |
| 4 (CH2) | 33.4 |
| 5 (C) | 135.9 |
| 6 (CH) | 124.5 |
| 7 (CH2) | 30.7 |
| 8 (CH) | 33.2 |
| 9 (CH) | 42.8 |
| 10 (C) | 50.4 |
| 11 (CH2) | 23.6 |
| 12 (CH2) | 39.6 |
| 13 (C) | 42.5 |
| 14 (CH) | 56 |
| 15 (CH2) | 24 |
| 16 (CH2) | 26.5 |
| 17 (CH) | 47.6 |
| 18 (CH3) | 12.7 |
| 19 (CH3) | 18.9 |
| 20 (CH) | 39.9 |
| 21 (CH2) | 60.4 |
| 22 (CH) | 75.8 |
| 23 (CH2) | 33.2 |
| 24 (C) | 69.2 |
| 25 (C) | 138.9 |
| 26 (C) | 165.2 |
| 27 (CH2) | 129.7 |
| 28 (CH3) | 25.6 |
