Spektraris NMR
Physacoztolide E
Common Name: Physacoztolide E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O7/c1-17-15-25(37-26(33)18(17)2)28(5,34)23-12-14-30(35)22-10-9-20-7-6-8-24(32)27(20,4)21(22)11-13-29(23,30)16-36-19(3)31/h6,8-9,21-23,25,34-35H,7,10-16H2,1-5H3/t21-,22+,23+,25+,27-,28+,29-,30+/m0/s1
InChIKey: InChIKey=UMODUFSAJMSFTP-QUFYOABESA-N
Formula: C30H40O7
Molecular Weight: 512.635542
Exact Mass: 512.277404
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Perez-Castorena, A.L., Oropeza, R.F., Vazquez, A.R., Martinez, M., Maldonado, E. J Nat Prod (2006) 69, 1029-33
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) | 204.1 |
| 2 (CH) | 127.7 |
| 3 (CH) | 145.5 |
| 4 (CH2) | 33.3 |
| 5 (C) | 135.1 |
| 6 (CH) | 124.4 |
| 7 (CH2) | 25.2 |
| 8 (CH) | 36.2 |
| 9 (CH) | 35.9 |
| 10 (C) | 50.2 |
| 11 (CH2) | 22.2 |
| 12 (CH2) | 31.9 |
| 13 (C) | 50.6 |
| 14 (C) | 83.4 |
| 15 (CH2) | 27.4 |
| 16 (CH2) | 20.5 |
| 17 (CH) | 49.2 |
| 18 (CH2) | 62.8 |
| 19 (CH3) | 18.8 |
| 20 (C) | 74.9 |
| 21 (CH3) | 20.5 |
| 22 (CH) | 81.2 |
| 23 (CH2) | 31.5 |
| 24 (C) | 148.9 |
| 25 (C) | 121.8 |
| 26 (C) | 166.1 |
| 27 (CH3) | 12.3 |
| 28 (CH3) | 20.4 |
| 18a (C) | 171 |
| 18b (CH3) | 21.2 |
