Spektraris NMR
(17S,20S,22R)-14a,15a,17b,20b-tetrahydroxy-1-oxowitha-2,5,24-trienolide
Common Name: (17S,20S,22R)-14a,15a,17b,20b-tetrahydroxy-1-oxowitha-2,5,24-trienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)27(33)14-21(30)28(34)19-10-9-17-7-6-8-20(29)25(17,4)18(19)11-12-24(27,28)3/h6,8-9,18-19,21-22,30,32-34H,7,10-14H2,1-5H3/t18-,19+,21-,22+,24+,25-,26-,27-,28-/m0/s1
InChIKey: InChIKey=XAEUKOBJPRGERY-VLXOZLMASA-N
Formula: C28H38O7
Molecular Weight: 486.598188
Exact Mass: 486.261754
NMR Solvent:
MHz:
Calibration:
NMR references: 13C - Maurya, R., Akanksha, Jayendra, Singh, A.B., Srivastava, A.K. Bioorg Med Chem Lett (2008) 18, 6534
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) | 204.5 |
| 2 (CH) | 128.3 |
| 3 (CH) | 145.4 |
| 4 (CH2) | 33.7 |
| 5 (C) | 135.3 |
| 6 (CH) | 125.2 |
| 7 (CH2) | 32.3 |
| 8 (CH) | 34.4 |
| 9 (CH) | 35.9 |
| 10 (C) | 53.7 |
| 11 (CH2) | 23.2 |
| 12 (CH2) | 24.9 |
| 13 (C) | 53.7 |
| 14 (C) | 82.6 |
| 15 (CH) | 74.3 |
| 16 (CH2) | 47.6 |
| 17 (C) | 88.5 |
| 18 (CH3) | 20 |
| 19 (CH3) | 18.9 |
| 20 (C) | 78.9 |
| 21 (CH3) | 20.8 |
| 22 (CH) | 80.9 |
| 23 (CH2) | 33.4 |
| 24 (C) | 151.5 |
| 25 (C) | 121.2 |
| 26 (C) | 167.3 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.9 |
