Spektraris NMR
4-deoxywithaperuvin
Common Name: 4-deoxywithaperuvin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O8/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-20(30)27(34)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,30,32-35H,8-14H2,1-5H3/t17-,18+,20-,21+,23-,24-,25-,26+,27+,28-/m0/s1
InChIKey: InChIKey=PQZVBIJEPVKNOZ-UZKPJURASA-N
Formula: C28H40O8
Molecular Weight: 504.613475
Exact Mass: 504.272318
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Abou-Douh, A.M. Arch Pharm Pharm Med Chem (2002) 6, 267-76
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) | 204.2 |
| 2 (CH) | 127.7 |
| 3 (CH) | 142.1 |
| 4 (CH2) | 31.9 |
| 5 (C) | 78 |
| 6 (CH) | 73.4 |
| 7 (CH2) | 30.7 |
| 8 (CH) | 35.4 |
| 9 (CH) | 35.8 |
| 10 (C) | 54.2 |
| 11 (CH2) | 22.2 |
| 12 (CH2) | 33.6 |
| 13 (C) | 51.3 |
| 14 (C) | 82.5 |
| 15 (CH2) | 28.9 |
| 16 (CH2) | 34.4 |
| 17 (C) | 87.5 |
| 18 (CH3) | 20.8 |
| 19 (CH3) | 9.8 |
| 20 (C) | 76.3 |
| 21 (CH3) | 19.3 |
| 22 (CH) | 81.3 |
| 23 (CH2) | 33.1 |
| 24 (C) | 150.8 |
| 25 (C) | 120.1 |
| 26 (C) | 166.1 |
| 27 (CH3) | 12.1 |
| 28 (CH3) | 20.3 |
