Spektraris NMR
Physacoztolide A
Common Name: Physacoztolide A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H42O8/c1-16-13-25(38-26(34)17(16)2)28(5,35)22-9-8-21-19-14-24(33)30(36)11-6-7-23(32)27(30,4)20(19)10-12-29(21,22)15-37-18(3)31/h6-7,19-22,24-25,33,35-36H,8-15H2,1-5H3/t19-,20+,21+,22-,24-,25-,27+,28-,29-,30+/m1/s1
InChIKey: InChIKey=HMGBZXCTALYZHS-CDIHKCCFSA-N
Formula: C30H42O8
Molecular Weight: 530.650828
Exact Mass: 530.287968
NMR Solvent: 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 |
| 2 (CH) | 127.5 |
| 3 (CH) | 142.3 |
| 4 (CH2) | 35.1 |
| 5 (C) | 76.3 |
| 6 (CH) | 72.8 |
| 7 (CH2) | 33 |
| 8 (CH) | 29.4 |
| 9 (CH) | 40.7 |
| 10 (C) | 50.9 |
| 11 (CH2) | 22.5 |
| 12 (CH2) | 35 |
| 13 (C) | 44.7 |
| 14 (CH) | 55.5 |
| 15 (CH2) | 23.3 |
| 16 (CH2) | 20.9 |
| 17 (CH) | 54.3 |
| 18 (CH2) | 61.8 |
| 19 (CH3) | 15.1 |
| 20 (C) | 73.8 |
| 21 (CH3) | 19.5 |
| 22 (CH) | 81 |
| 23 (CH2) | 31 |
| 24 (C) | 150.2 |
| 25 (C) | 120.1 |
| 26 (C) | 165.8 |
| 27 (CH3) | 12.1 |
| 28 (CH3) | 20 |
| 18a (C) | 170.5 |
| 18b (CH3) | 21 |
