Spektraris NMR
4-Oxo-3,4-secofriedelane-3-oic acid methyl ester
Common Name: 4-Oxo-3,4-secofriedelane-3-oic acid methyl ester
Synonyms: 4-Oxo-3,4-secofriedelane-3-oic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C31H52O3/c1-21(32)28(5)13-12-23-29(6,22(28)10-11-25(33)34-9)17-19-31(8)24-20-26(2,3)14-15-27(24,4)16-18-30(23,31)7/h22-24H,10-20H2,1-9H3/t22-,23+,24-,27-,28-,29+,30-,31+/m1/s1
InChIKey: InChIKey=DGXAVHZYUWXIIE-OWIXSSHYSA-N
Formula: C31H52O3
Molecular Weight: 472.743947
Exact Mass: 472.391646
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Patra A., Chaudhuri S.K., Acharya A.K. Magn Reson Chem (1990) 28, 85
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) | 22.8 |
| 2 (CH2) | 35.8 |
| 3 (C) | 174 |
| 4 (C) | 214.8 |
| 5 (C) | 53.8 |
| 6 (CH2) | 38.2 |
| 7 (CH2) | 17.4 |
| 8 (CH) | 52.5 |
| 9 (C) | 38.2 |
| 10 (CH) | 53.5 |
| 11 (CH2) | 35.2 |
| 12 (CH2) | 30 |
| 13 (C) | 39.5 |
| 14 (C) | 38.5 |
| 15 (CH2) | 32.3 |
| 16 (CH2) | 35.9 |
| 17 (C) | 29.8 |
| 18 (CH) | 42.8 |
| 19 (CH2) | 35.2 |
| 20 (C) | 28 |
| 21 (CH2) | 32.7 |
| 22 (CH2) | 39.1 |
| 23 (CH3) | 25.8 |
| 24 (CH3) | 17.6 |
| 25 (CH3) | 17.7 |
| 26 (CH3) | 20 |
| 27 (CH3) | 18.6 |
| 28 (CH3) | 32 |
| 29 (CH3) | 31.7 |
| 30 (CH3) | 34.8 |
| 3a (CH3) | 51.2 |
