Spektraris NMR
Subtrifloralactones I
Common Name: Subtrifloralactones I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O7/c1-6-35-30-14-21-19(11-10-18-8-7-9-23(32)28(18,21)4)20-13-22(34-15-31)26(25(20)30)29(5,37-30)24-12-16(2)17(3)27(33)36-24/h7,9-10,15-17,19-22,24-26H,6,8,11-14H2,1-5H3/t16-,17+,19-,20-,21-,22-,24+,25+,26-,28-,29-,30+/m0/s1
InChIKey: InChIKey=WLDPSSGOHZXELX-YDUUIMMUSA-N
Formula: C30H40O7
Molecular Weight: 512.635542
Exact Mass: 512.277404
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) | 145.5 |
| 4 (CH2) | 33.1 |
| 5 (C) | 135.7 |
| 6 (CH) | 124.1 |
| 7 (CH2) | 34.5 |
| 8 (CH) | 38.7 |
| 9 (CH) | 36 |
| 10 (C) | 50.3 |
| 11 (CH2) | 33.3 |
| 12 (C) | 110.1 |
| 13 (CH) | 52.3 |
| 14 (CH) | 41.5 |
| 15 (CH2) | 42.2 |
| 16 (CH) | 76.8 |
| 17 (CH) | 57.9 |
| 19 (CH3) | 18.8 |
| 20 (C) | 84.3 |
| 21 (CH3) | 22 |
| 22 (CH) | 77.1 |
| 23 (CH2) | 32.4 |
| 24 (CH) | 31.1 |
| 25 (CH) | 40.8 |
| 26 (C) | 175.5 |
| 27 (CH3) | 14.2 |
| 28 (CH3) | 21.2 |
| 12a (CH2) | 56.7 |
| 12b (CH3) | 15.6 |
| 16a (CH) | 160.3 |
