Spektraris NMR
Trechonolide B
Common Name: Trechonolide B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H38O7/c1-14-15(2)24(31)34-22(14)23-16(3)27(32)11-9-18-17-12-21-28(35-21)10-7-8-20(30)25(28,4)19(17)13-29(33-6,36-23)26(18,27)5/h7-8,16-19,21-23,32H,9-13H2,1-6H3/t16-,17+,18+,19+,21-,22?,23?,25+,26+,27-,28-,29+/m1/s1
InChIKey: InChIKey=QIJHEWJNNHEKDC-IIXYZJFESA-N
Formula: C29H38O7
Molecular Weight: 498.608924
Exact Mass: 498.261754
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lavie, D., Bessalle, R., Pestchanker, M.J., Gottlieb, H.E., Frolow, F., Giordano, O.S. Phytochemistry (1987) 26, 1791-5
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) | 202.47 |
| 2 (CH) | 129.43 |
| 3 (CH) | 144.06 |
| 4 (CH2) | 32.74 |
| 5 (C) | 61.9 |
| 6 (CH) | 63.25 |
| 7 (CH2) | 30.28 |
| 8 (CH) | 29.39 |
| 9 (CH) | 41.86 |
| 10 (C) | 47.39 |
| 11 (CH2) | 30.33 |
| 12 (C) | 101.91 |
| 13 (C) | 48.02 |
| 14 (CH) | 45.9 |
| 15 (CH2) | 22.63 |
| 16 (CH2) | 33.67 |
| 17 (C) | 79.73 |
| 18 (CH3) | 10.44 |
| 19 (CH3) | 14.68 |
| 20 (CH) | 35.1 |
| 21 (CH3) | 12.19 |
| 22 (CH) | 69.03 |
| 23 (CH) | 82.38 |
| 24 (C) | 156.21 |
| 25 (C) | 124.49 |
| 26 (C) | 174.7 |
| 27 (CH3) | 8.34 |
| 28 (CH3) | 12 |
| 12a (CH3) | 48.02 |
