Spektraris NMR
Withametelin I
Common Name: Withametelin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O6/c1-14-24(31)33-20-12-25(14,2)32-13-16(20)18-8-7-17-15-10-23-28(34-23)9-5-6-21(29)27(28,4)19(15)11-22(30)26(17,18)3/h5-6,15-20,22-23,30H,1,7-13H2,2-4H3/t15-,16-,17-,18+,19-,20+,22+,23+,25+,26-,27-,28+/m0/s1
InChIKey: InChIKey=OBTZJKZMPCCZDQ-LDBQOHDTSA-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) | 203.2 |
| 2 (CH) | 129.1 |
| 3 (CH) | 144.7 |
| 4 (CH2) | 32.8 |
| 5 (C) | 61.8 |
| 6 (CH) | 63.4 |
| 7 (CH2) | 30.8 |
| 8 (CH) | 29 |
| 9 (CH) | 43.3 |
| 10 (C) | 47.9 |
| 11 (CH2) | 33.9 |
| 12 (CH) | 76.9 |
| 13 (C) | 47.5 |
| 14 (CH) | 53.8 |
| 15 (CH2) | 23.5 |
| 16 (CH2) | 26.3 |
| 17 (CH) | 49.3 |
| 18 (CH3) | 7.3 |
| 19 (CH3) | 15.1 |
| 20 (CH) | 38.1 |
| 21 (CH2) | 61.8 |
| 22 (CH) | 75.6 |
| 23 (CH2) | 34 |
| 24 (C) | 69.1 |
| 25 (C) | 138.9 |
| 26 (C) | 165.3 |
| 27 (CH2) | 130 |
| 28 (CH3) | 26.3 |
