Spektraris NMR
Witharifeen
Common Name: Witharifeen
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O6/c1-14-25(32)34-20-12-26(14,2)33-13-17(20)19-11-10-18-16-9-8-15-6-5-7-21(29)27(15,3)22(16)23(30)24(31)28(18,19)4/h5,7-8,16-20,22-24,30-31H,1,6,9-13H2,2-4H3/t16-,17-,18-,19+,20+,22+,23-,24+,26+,27+,28-/m0/s1
InChIKey: InChIKey=WIHHRHVFHPQFCX-XPWKSDAQSA-N
Formula: C28H36O6
Molecular Weight: 468.582902
Exact Mass: 468.251189
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Siddiqui, B.S., Arfeen, S., Afshan, F., Begum, S. Heterocycles (2005) 65, 857-63
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) | 204.6 |
| 2 (CH) | 127 |
| 3 (CH) | 145.4 |
| 4 (CH2) | 33.5 |
| 5 (C) | 136 |
| 6 (CH) | 124.6 |
| 7 (CH2) | 30.3 |
| 8 (CH) | 34.7 |
| 9 (CH) | 36.9 |
| 10 (C) | 50 |
| 11 (CH) | 75 |
| 12 (CH) | 76 |
| 13 (C) | 46.4 |
| 14 (CH) | 55.6 |
| 15 (CH2) | 23.5 |
| 16 (CH2) | 25.8 |
| 17 (CH) | 47.9 |
| 18 (CH3) | 13 |
| 19 (CH3) | 18.8 |
| 20 (CH) | 40.1 |
| 21 (CH2) | 60.6 |
| 22 (CH) | 75.5 |
| 23 (CH2) | 33.1 |
| 24 (C) | 70.1 |
| 25 (C) | 139 |
| 26 (C) | 165.3 |
| 27 (CH2) | 130 |
| 28 (CH3) | 25.5 |
