Spektraris NMR
Subtrifloralactones B
Common Name: Subtrifloralactones B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H34O6/c1-12-13(2)24(29)31-22(12)23-26(4,30)21-18-10-16-15-9-8-14-6-5-7-19(28)25(14,3)17(15)11-27(32-18,33-23)20(16)21/h5-6,8,12-13,15-18,20-23,30H,7,9-11H2,1-4H3/t12-,13-,15+,16+,17+,18+,20-,21?,22-,23-,25+,26-,27+/m1/s1
InChIKey: InChIKey=NXPCTOXORNPZMT-VZKQSOJYSA-N
Formula: C27H34O6
Molecular Weight: 454.556284
Exact Mass: 454.235539
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Su, B.N., Park, E.J., Nikolic, D., Santarsiero, B.D., Mesecar, A.D., Vigo, J.S., Graham, J.G., Cabieses, F., Breemen, R.B.v., Fong, H.H.S., Farnsworth, N.R., Pezzuto, J.M., Kinghorn, A.D. J Org Chem (2003) 68, 2350
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) | 209.9 |
| 2 (CH2) | 39.8 |
| 3 (CH) | 122.4 |
| 4 (CH) | 129.3 |
| 5 (C) | 140.9 |
| 6 (CH) | 127.2 |
| 7 (CH2) | 35.3 |
| 8 (CH) | 36.5 |
| 9 (CH) | 36.9 |
| 10 (C) | 52.7 |
| 11 (CH2) | 33 |
| 12 (C) | 105.3 |
| 13 (CH) | 40 |
| 14 (CH) | 38.7 |
| 15 (CH2) | 42.7 |
| 16 (CH) | 79.4 |
| 17 (CH) | 60.3 |
| 19 (CH3) | 20.4 |
| 20 (C) | 69.2 |
| 21 (CH3) | 26.3 |
| 22 (CH) | 79.7 |
| 23 (CH) | 82.1 |
| 24 (CH) | 42.3 |
| 25 (CH) | 42.9 |
| 26 (C) | 179 |
| 27 (CH3) | 13.8 |
| 28 (CH3) | 18 |
