Spektraris NMR
Ixocarpalactone B
Common Name: Ixocarpalactone B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h6-7,12-17,19-21,23,30,32-33H,8-11H2,1-5H3/t12-,13-,14-,15+,16+,17?,19+,20-,21+,23+,24+,25+,26-,27-,28?/m1/s1
InChIKey: InChIKey=RJARWAVNDSGUGC-BUQCOUIRSA-N
Formula: C28H38O8
Molecular Weight: 502.597593
Exact Mass: 502.256668
NMR Solvent: CDCl3
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) | 202.3 |
| 2 (CH) | 132.4 |
| 3 (CH) | 143 |
| 4 (CH) | 69.9 |
| 5 (C) | 64.1 |
| 6 (CH) | 61 |
| 7 (CH2) | 31.2 |
| 8 (CH) | 29.1 |
| 9 (CH) | 44.4 |
| 10 (C) | 48 |
| 11 (CH2) | 21 |
| 12 (CH2) | 39.6 |
| 13 (C) | 42.8 |
| 14 (CH) | 54.4 |
| 15 (CH2) | 33.7 |
| 16 (CH) | 75.2 |
| 17 (CH) | 62.5 |
| 18 (CH3) | 14.9 |
| 19 (CH3) | 16.9 |
| 20 (C) | 74.5 |
| 21 (CH3) | 26.8 |
| 22 (CH) | 71.7 |
| 23 (C) | 108 |
| 24 (CH) | 49.4 |
| 25 (CH) | 42.5 |
| 26 (C) | 177.9 |
| 27 (CH3) | 14 |
| 28 (CH3) | 12.1 |
