Spektraris NMR
Withametelin O
Common Name: Withametelin O
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O6/c1-15-24(31)34-21-13-26(15,3)33-14-17(21)19-8-7-18-16-12-23(30)28(32)10-5-6-22(29)27(28,4)20(16)9-11-25(18,19)2/h5-6,16-21,23,30,32H,1,7-14H2,2-4H3/t16-,17-,18-,19+,20-,21+,23-,25-,26+,27-,28+/m0/s1
InChIKey: InChIKey=QDXNBCJROMNCKV-CHVLNEQGSA-N
Formula: C28H38O6
Molecular Weight: 470.598783
Exact Mass: 470.266839
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) | 201.3 |
| 2 (CH) | 127.8 |
| 3 (CH) | 143.5 |
| 4 (CH2) | 30.3 |
| 5 (C) | 78.9 |
| 6 (CH) | 72 |
| 7 (CH2) | 35.9 |
| 8 (CH) | 33.6 |
| 9 (CH) | 45.5 |
| 10 (C) | 55 |
| 11 (CH2) | 22.9 |
| 12 (CH2) | 39.2 |
| 13 (C) | 43 |
| 14 (CH) | 55.5 |
| 15 (CH2) | 23.8 |
| 16 (CH2) | 26.4 |
| 17 (CH) | 47.3 |
| 18 (CH3) | 12.7 |
| 19 (CH3) | 9.2 |
| 20 (CH) | 39.6 |
| 21 (CH2) | 60.4 |
| 22 (CH) | 75.4 |
| 23 (CH2) | 33.2 |
| 24 (C) | 69.3 |
| 25 (C) | 138.8 |
| 26 (C) | 165.2 |
| 27 (CH2) | 130.1 |
| 28 (CH3) | 25.6 |
