Spektraris NMR
Withametelin K
Common Name: Withametelin K
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O6/c1-14-25(32)34-22-12-26(14,2)33-13-16(22)18-9-8-17-15-10-21(29)19-6-5-7-23(30)28(19,4)20(15)11-24(31)27(17,18)3/h5-7,15-18,20-22,24,29,31H,1,8-13H2,2-4H3/t15-,16-,17-,18+,20-,21+,22+,24+,26+,27-,28-/m0/s1
InChIKey: InChIKey=TZOSGGFUWXSGEZ-OWXVAMIPSA-N
Formula: C28H36O6
Molecular Weight: 468.582902
Exact Mass: 468.251189
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Pan, Y., Wang, X., Hu, X. J Nat Prod (2007) 70, 1127-32
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) | 207.5 |
| 2 (CH) | 118.7 |
| 3 (CH) | 142.3 |
| 4 (CH) | 126.7 |
| 5 (C) | 159.6 |
| 6 (CH) | 73.9 |
| 7 (CH2) | 40.7 |
| 8 (CH) | 30.8 |
| 9 (CH) | 50.3 |
| 10 (C) | 54.7 |
| 11 (CH2) | 32.2 |
| 12 (CH) | 76.3 |
| 13 (C) | 48.6 |
| 14 (CH) | 54 |
| 15 (CH2) | 24.5 |
| 16 (CH2) | 26.5 |
| 17 (CH) | 48.8 |
| 18 (CH3) | 8.2 |
| 19 (CH3) | 19.6 |
| 20 (CH) | 38.3 |
| 21 (CH2) | 62.9 |
| 22 (CH) | 75.7 |
| 23 (CH2) | 34.7 |
| 24 (C) | 69.9 |
| 25 (C) | 139.6 |
| 26 (C) | 167.1 |
| 27 (CH2) | 131.2 |
| 28 (CH3) | 26.2 |
