Spektraris NMR
Subtrifloralactones J
Common Name: Subtrifloralactones J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H38O7/c1-15-11-23(35-26(32)16(15)2)28(4)25-21(34-14-30)12-19-18-10-9-17-7-6-8-22(31)27(17,3)20(18)13-29(33-5,36-28)24(19)25/h6,8-9,14-16,18-21,23-25H,7,10-13H2,1-5H3/t15-,16+,18-,19-,20-,21-,23+,24+,25-,27-,28-,29+/m0/s1
InChIKey: InChIKey=NHHRJILAUUSLLA-YXGZWDEISA-N
Formula: C29H38O7
Molecular Weight: 498.608924
Exact Mass: 498.261754
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) | 203.4 |
| 2 (CH) | 127.8 |
| 3 (CH) | 145.6 |
| 4 (CH2) | 33 |
| 5 (C) | 135.7 |
| 6 (CH) | 124.1 |
| 7 (CH2) | 34.6 |
| 8 (CH) | 38.5 |
| 9 (CH) | 36.1 |
| 10 (C) | 50.2 |
| 11 (CH2) | 32.3 |
| 12 (C) | 110.3 |
| 13 (CH) | 52.1 |
| 14 (CH) | 41.5 |
| 15 (CH2) | 42 |
| 16 (CH) | 76.7 |
| 17 (CH) | 57.8 |
| 19 (CH3) | 18.7 |
| 20 (C) | 84.5 |
| 21 (CH3) | 21.9 |
| 22 (CH) | 77.1 |
| 23 (CH2) | 32.4 |
| 24 (CH) | 31.1 |
| 25 (CH) | 40.9 |
| 26 (C) | 175.5 |
| 27 (CH3) | 14.2 |
| 28 (CH3) | 21.2 |
| 12a (CH3) | 48.9 |
| 16a (CH) | 160.3 |
