Spektraris NMR
2-Oxo-2,3-secofriedelan-3-oic acid methyl ester
Common Name: 2-Oxo-2,3-secofriedelan-3-oic acid methyl ester
Synonyms: 2-Oxo-2,3-secofriedelan-3-oic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C31H52O3/c1-21(25(33)34-9)28(5)12-10-23-29(6,22(28)11-19-32)16-18-31(8)24-20-26(2,3)13-14-27(24,4)15-17-30(23,31)7/h19,21-24H,10-18,20H2,1-9H3/t21-,22+,23-,24+,27+,28+,29-,30+,31-/m0/s1
InChIKey: InChIKey=PWKQZDMZFVDSHE-YCOUYSQWSA-N
Formula: C31H52O3
Molecular Weight: 472.743947
Exact Mass: 472.391646
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Moiteiro, C., Justino, F., Tavares, R., Marcelo-Curto, M.J., Florencio, M.H., Nascimento, M.S., Pedro, M., Cerqueira, F., Pinto, M.M. J Nat Prod (2001) 64, 1273-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Friedelanes; 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 (CH2) | 29.7 |
| 2 (CH) | 201.6 |
| 3 (C) | 175.9 |
| 4 (CH) | 48.3 |
| 5 (C) | 47.7 |
| 6 (CH2) | 41.3 |
| 7 (CH2) | 18.4 |
| 8 (CH) | 51 |
| 9 (C) | 38.6 |
| 10 (CH) | 52.7 |
| 11 (CH2) | 36.1 |
| 12 (CH2) | 30.2 |
| 13 (C) | 39.8 |
| 14 (C) | 38.4 |
| 15 (CH2) | 32.4 |
| 16 (CH2) | 36.2 |
| 17 (C) | 30.2 |
| 18 (CH) | 43.1 |
| 19 (CH2) | 35.4 |
| 20 (C) | 28.2 |
| 21 (CH2) | 33.1 |
| 22 (CH2) | 39.3 |
| 23 (CH3) | 12.2 |
| 24 (CH3) | 18.2 |
| 25 (CH3) | 17.8 |
| 26 (CH3) | 18.7 |
| 27 (CH3) | 20.2 |
| 28 (CH3) | 32.2 |
| 29 (CH3) | 31.9 |
| 30 (CH3) | 34.9 |
| 3a (CH3) | 51 |
