Spektraris NMR
Withametelin J
Common Name: Withametelin J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O7/c1-14-24(32)35-20-12-25(14,2)34-13-16(20)18-8-7-17-15-10-23(31)28(33)9-5-6-21(29)27(28,4)19(15)11-22(30)26(17,18)3/h5-6,15-20,22-23,30-31,33H,1,7-13H2,2-4H3/t15-,16-,17-,18+,19-,20+,22+,23+,25+,26-,27-,28-/m0/s1
InChIKey: InChIKey=NUGSWDUYOFBMPP-FEVFZBHFSA-N
Formula: C28H38O7
Molecular Weight: 486.598188
Exact Mass: 486.261754
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) | 204.3 |
| 2 (CH) | 128.7 |
| 3 (CH) | 141.3 |
| 4 (CH2) | 35.7 |
| 5 (C) | 77.2 |
| 6 (CH) | 74.7 |
| 7 (CH2) | 33.4 |
| 8 (CH) | 29.3 |
| 9 (CH) | 39.8 |
| 10 (C) | 51.9 |
| 11 (CH2) | 33.7 |
| 12 (CH) | 76.9 |
| 13 (C) | 47.7 |
| 14 (CH) | 53.4 |
| 15 (CH2) | 23.4 |
| 16 (CH2) | 25.7 |
| 17 (CH) | 49.3 |
| 18 (CH3) | 7.6 |
| 19 (CH3) | 15.5 |
| 20 (CH) | 37.5 |
| 21 (CH2) | 62 |
| 22 (CH) | 75.7 |
| 23 (CH2) | 33.9 |
| 24 (C) | 69.2 |
| 25 (C) | 138.8 |
| 26 (C) | 165.3 |
| 27 (CH2) | 130 |
| 28 (CH3) | 25.8 |
