Spektraris NMR
Philadelphicalastone B
Common Name: Philadelphicalastone B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O8/c1-14-22(31)35-21(13-24(14,3)32)26(5,33)27(34)11-9-16-15-12-20-28(36-20)19(30)7-6-18(29)25(28,4)17(15)8-10-23(16,27)2/h6-7,14-17,19-21,30,32-34H,8-13H2,1-5H3/t14-,15-,16-,17-,19-,20+,21+,23-,24+,25-,26-,27+,28+/m0/s1
InChIKey: InChIKey=VICSJVWLKNWRDW-ZKDWMGDNSA-N
Formula: C28H40O8
Molecular Weight: 504.613475
Exact Mass: 504.272318
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Su, B.N., Misico, R., Park, E.J., Santarsiero, B.D., Mesecar, A.D., Fong, H.H.S., Pezzuto, J.M., Kinghorn, A.D. Tetrahedron (2002) 58, 3453-66
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) | 202.6 |
| 2 (CH) | 132.5 |
| 3 (CH) | 144.9 |
| 4 (CH) | 70.4 |
| 5 (C) | 64.5 |
| 6 (CH) | 60.1 |
| 7 (CH2) | 32 |
| 8 (CH) | 30.1 |
| 9 (CH) | 44.5 |
| 10 (C) | 48.6 |
| 11 (CH2) | 21.6 |
| 12 (CH2) | 32.8 |
| 13 (C) | 49 |
| 14 (CH) | 51.2 |
| 15 (CH2) | 24.2 |
| 16 (CH2) | 33.8 |
| 17 (C) | 87.6 |
| 18 (CH3) | 15.6 |
| 19 (CH3) | 17.1 |
| 20 (C) | 78.1 |
| 21 (CH3) | 20.6 |
| 22 (CH) | 79.7 |
| 23 (CH2) | 41.2 |
| 24 (C) | 70.5 |
| 25 (CH) | 45.3 |
| 26 (C) | 175 |
| 27 (CH3) | 9.4 |
| 28 (CH3) | 29.2 |
