Spektraris NMR
Physacoztolide D
Common Name: Physacoztolide D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O9/c1-16-13-24(39-25(34)17(16)2)27(5,35)30(37)12-11-29(36)21-14-22(32)20-7-6-8-23(33)26(20,4)19(21)9-10-28(29,30)15-38-18(3)31/h6-8,19,21-22,24,32,35-37H,9-15H2,1-5H3/t19-,21+,22+,24+,26+,27-,28+,29+,30+/m0/s1
InChIKey: InChIKey=NYUSQQNVOFOPQU-ALKFQVNKSA-N
Formula: C30H40O9
Molecular Weight: 544.634351
Exact Mass: 544.267233
NMR Solvent: CDDl3 + DMSO-d6
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) | 204.7 |
| 2 (CH) | 116.8 |
| 3 (CH) | 139.6 |
| 4 (CH) | 125.8 |
| 5 (C) | 157.8 |
| 6 (CH) | 73.4 |
| 7 (CH2) | 35.9 |
| 8 (CH) | 34.2 |
| 9 (CH) | 41.8 |
| 10 (C) | 53.4 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 25.1 |
| 13 (C) | 56.9 |
| 14 (C) | 81.4 |
| 15 (CH2) | 32.4 |
| 16 (CH2) | 36.9 |
| 17 (C) | 87.1 |
| 18 (CH2) | 64.6 |
| 19 (CH3) | 17.8 |
| 20 (C) | 78.1 |
| 21 (CH3) | 18.3 |
| 22 (CH) | 79.5 |
| 23 (CH2) | 33.2 |
| 24 (C) | 149.3 |
| 25 (C) | 121.1 |
| 26 (C) | 165 |
| 27 (CH3) | 11.7 |
| 28 (CH3) | 20 |
| 18a (C) | 169.7 |
| 18b (CH3) | 20.8 |
