Spektraris NMR
Ixocarpalactone A
Common Name: Ixocarpalactone A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3/t12-,13-,14-,15+,16+,17+,19+,20-,21?,22+,23-,25+,26+,27-,28-/m1/s1
InChIKey: InChIKey=PHBPDHFIJFLEGD-WQBNHZDUSA-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) | 202.5 |
| 2 (CH) | 132.4 |
| 3 (CH) | 145.1 |
| 4 (CH) | 70.4 |
| 5 (C) | 64.5 |
| 6 (CH) | 60.1 |
| 7 (CH2) | 31.7 |
| 8 (CH) | 29.5 |
| 9 (CH) | 44.7 |
| 10 (C) | 48.6 |
| 11 (CH2) | 21.5 |
| 12 (CH2) | 40.3 |
| 13 (C) | 43.7 |
| 14 (CH) | 54.7 |
| 15 (CH2) | 38.1 |
| 16 (CH) | 72.7 |
| 17 (CH) | 58.1 |
| 18 (CH3) | 15 |
| 19 (CH3) | 17.2 |
| 20 (C) | 79.6 |
| 21 (CH3) | 22.8 |
| 22 (CH) | 73.9 |
| 23 (CH) | 79.2 |
| 24 (CH) | 42.4 |
| 25 (CH) | 40.7 |
| 26 (C) | 180.5 |
| 27 (CH3) | 14.5 |
| 28 (CH3) | 13.2 |
