Spektraris NMR
1,10-seco-Withametelin B
Common Name: 1,10-seco-Withametelin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O5/c1-15-17-10-11-27(3)21(19(17)12-23-18(15)6-5-7-25(29)32-23)8-9-22(27)20-14-31-28(4)13-24(20)33-26(30)16(28)2/h5-6,17,19-24H,2,7-14H2,1,3-4H3/t17-,19-,20+,21+,22-,23-,24-,27+,28-/m1/s1
InChIKey: InChIKey=CNWDLTNXJPRUTP-JRQGXBBXSA-N
Formula: C28H36O5
Molecular Weight: 452.583497
Exact Mass: 452.256274
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) | 172.6 |
| 2 (CH2) | 35.6 |
| 3 (CH) | 117.3 |
| 4 (CH) | 129.4 |
| 5 (C) | 124.9 |
| 6 (CH) | 73.1 |
| 7 (CH2) | 33.1 |
| 8 (CH) | 32.7 |
| 9 (CH) | 47.6 |
| 10 (C) | 142 |
| 11 (CH2) | 23.1 |
| 12 (CH2) | 40.1 |
| 13 (C) | 43.4 |
| 14 (CH) | 54.3 |
| 15 (CH2) | 25.6 |
| 16 (CH2) | 26.6 |
| 17 (CH) | 47.6 |
| 18 (CH3) | 12.9 |
| 19 (CH3) | 15.7 |
| 20 (CH) | 39.6 |
| 21 (CH2) | 60.4 |
| 22 (CH) | 75.3 |
| 23 (CH2) | 33.3 |
| 24 (C) | 69.4 |
| 25 (C) | 138.8 |
| 26 (C) | 165.2 |
| 27 (CH2) | 130.1 |
| 28 (CH3) | 25.7 |
