Spektraris NMR
13beta-Hydroxymethylsubtrifloralactone E
Common Name: 13beta-Hydroxymethylsubtrifloralactone E
Synonyms: 13beta-Hydroxymethylsubtrifloralactone E
CAS Registry Number:
InChI: InChI=1S/C28H38O7/c1-14-10-23(35-25(33)15(14)2)27(4,34)24-20(30)11-19-17-9-8-16-6-5-7-21(31)26(16,3)18(17)12-22(32)28(19,24)13-29/h5-6,8,14-15,17-20,23-24,29-30,34H,7,9-13H2,1-4H3/t14-,15+,17+,18-,19-,20-,23+,24+,26-,27-,28+/m0/s1
InChIKey: InChIKey=DNJBXUBLTLZUIJ-NHWAFXCNSA-N
Formula: C28H38O7
Molecular Weight: 486.598188
Exact Mass: 486.261754
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Su, B.N., Park, E.J., Nikolic, D., Schunke Vigo, J., Graham, J.G., Cabieses, F., van Breemen, R.B., Fong, H.H., Farnsworth, N.R., Pezzuto, J.M., Kinghorn, A.D. J Nat Prod (2003) 66, 1089-93
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) | 208.9 |
| 2 (CH2) | 39.5 |
| 3 (CH) | 122.4 |
| 4 (CH) | 128.8 |
| 5 (C) | 140.8 |
| 6 (CH) | 125.8 |
| 7 (CH2) | 30.8 |
| 8 (CH) | 32 |
| 9 (CH) | 45.6 |
| 10 (C) | 52.7 |
| 11 (CH2) | 38.6 |
| 12 (C) | 211.9 |
| 13 (C) | 64.7 |
| 14 (CH) | 55.8 |
| 15 (CH2) | 37.6 |
| 16 (CH) | 72.9 |
| 17 (CH) | 51.7 |
| 18 (CH2) | 62.6 |
| 19 (CH3) | 20 |
| 20 (C) | 78.4 |
| 21 (CH3) | 23.8 |
| 22 (CH) | 81.4 |
| 23 (CH2) | 31.1 |
| 24 (CH) | 30.9 |
| 25 (CH) | 40.8 |
| 26 (C) | 175.7 |
| 27 (CH3) | 14.3 |
| 28 (CH3) | 20 |
