Spektraris NMR
7,27-dihydroxy-1-oxowitha-2,5,24-trienolide
Common Name: 7,27-dihydroxy-1-oxowitha-2,5,24-trienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O5/c1-15-12-23(33-26(32)18(15)14-29)16(2)19-8-9-20-25-21(10-11-27(19,20)3)28(4)17(13-22(25)30)6-5-7-24(28)31/h5,7,13,16,19-23,25,29-30H,6,8-12,14H2,1-4H3/t16-,19+,20-,21-,22+,23+,25-,27+,28-/m0/s1
InChIKey: InChIKey=UKCDPEQADUKCDH-NQNHUYFBSA-N
Formula: C28H38O5
Molecular Weight: 454.599378
Exact Mass: 454.271924
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ma, L., Xie, C.M., Li, J., Lou, F.C., Hu, L.H. Chem Biodiversity (2006) 3, 180-6
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) | 203.4 |
| 2 (CH) | 126.5 |
| 3 (CH) | 145.1 |
| 4 (CH2) | 33.3 |
| 5 (C) | 140.8 |
| 6 (CH) | 127.9 |
| 7 (CH) | 64.2 |
| 8 (CH) | 35 |
| 9 (CH) | 38.8 |
| 10 (C) | 49.8 |
| 11 (CH2) | 23.4 |
| 12 (CH2) | 39.4 |
| 13 (C) | 42.4 |
| 14 (CH) | 51.9 |
| 15 (CH2) | 24 |
| 16 (CH2) | 27.3 |
| 17 (CH) | 51 |
| 18 (CH3) | 11.7 |
| 19 (CH3) | 18.2 |
| 20 (CH) | 38.1 |
| 21 (CH3) | 13.3 |
| 22 (CH) | 78.8 |
| 23 (CH2) | 29.8 |
| 24 (C) | 153.8 |
| 25 (C) | 125.5 |
| 26 (C) | 167.2 |
| 27 (CH2) | 57.1 |
| 28 (CH3) | 20.1 |
