Spektraris NMR
Subtrifloralactones D
Common Name: Subtrifloralactones D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H36O6/c1-13-10-22(33-25(31)14(13)2)27(4,32)24-20(29)11-17-16-9-8-15-6-5-7-21(30)26(15,3)18(16)12-19(28)23(17)24/h5,7-8,13-14,16-18,20,22-24,29,32H,6,9-12H2,1-4H3/t13-,14+,16-,17-,18-,20-,22+,23+,24-,26-,27-/m0/s1
InChIKey: InChIKey=ZGBZAHFODFQPJW-ZPYHKRAVSA-N
Formula: C27H36O6
Molecular Weight: 456.572166
Exact Mass: 456.251189
NMR Solvent: CDCl3
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) | 202.8 |
| 2 (CH) | 127.8 |
| 3 (CH) | 145.4 |
| 4 (CH2) | 33.3 |
| 5 (C) | 135.6 |
| 6 (CH) | 123.9 |
| 7 (CH2) | 30.3 |
| 8 (CH) | 39.2 |
| 9 (CH) | 45.7 |
| 10 (C) | 50.7 |
| 11 (CH2) | 44.2 |
| 12 (C) | 211.3 |
| 13 (CH) | 56.7 |
| 14 (CH) | 50.4 |
| 15 (CH2) | 40.4 |
| 16 (CH) | 73.5 |
| 17 (CH) | 47.4 |
| 19 (CH3) | 18.8 |
| 20 (C) | 75.7 |
| 21 (CH3) | 22.4 |
| 22 (CH) | 80.4 |
| 23 (CH2) | 30.2 |
| 24 (CH) | 31.1 |
| 25 (CH) | 40.5 |
| 26 (C) | 176 |
| 27 (CH3) | 14.1 |
| 28 (CH3) | 21 |
