Spektraris NMR
(3S)-2-Oxo-1,3-cyclo-1,2-secours-11,13(18)-dien-28-oic acid methyl ester
Common Name: (3S)-2-Oxo-1,3-cyclo-1,2-secours-11,13(18)-dien-28-oic acid methyl ester
Synonyms: (3S)-2-Oxo-1,3-cyclo-1,2-secours-11,13(18)-dien-28-oic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C31H46O3/c1-19-11-14-31(26(33)34-8)16-15-29(6)22(25(31)20(19)2)9-10-24-28(5)17-21(18-32)27(3,4)23(28)12-13-30(24,29)7/h9-10,18-21,23-24H,11-17H2,1-8H3/t19-,20+,21-,23+,24-,28+,29-,30-,31+/m1/s1
InChIKey: InChIKey=NPPCOXFPAUCKGK-GPERJDDQSA-N
Formula: C31H46O3
Molecular Weight: 466.696302
Exact Mass: 466.344695
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Tapondjou, L.A., Ngounou, F.N., Lontsi, D., Sondengam, B.L., Connolly, J.D. Tetrahedron (1998) 54, 2099-106
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 53.75 |
| 2 (CH) | 42.04 |
| 3 (CH) | 203.14 |
| 4 (C) | 47.25 |
| 5 (CH) | 55.15 |
| 6 (CH2) | 18.95 |
| 7 (CH2) | 32.48 |
| 8 (C) | 40.55 |
| 9 (CH) | 25 |
| 10 (C) | 38.69 |
| 11 (CH) | 126.08 |
| 12 (CH) | 125.73 |
| 13 (C) | 132.24 |
| 14 (C) | 42.04 |
| 15 (CH2) | 26.33 |
| 16 (CH2) | 25 |
| 17 (C) | 47.45 |
| 18 (C) | 136.27 |
| 19 (CH) | 35.64 |
| 20 (CH) | 40.66 |
| 21 (CH2) | 25.56 |
| 22 (CH2) | 38.69 |
| 23 (CH3) | 26.33 |
| 24 (CH3) | 20.78 |
| 25 (CH3) | 17.41 |
| 26 (CH3) | 19.71 |
| 27 (CH3) | 24 |
| 28 (C) | 178.6 |
| 29 (CH3) | 26.33 |
| 30 (CH3) | 15.98 |
| 28a (CH3) | 51.74 |
