Spektraris NMR
3,4-Secolupa-4(23),20(29)-dien-3-oic acid methyl ester
Common Name: 3,4-Secolupa-4(23),20(29)-dien-3-oic acid methyl ester
Synonyms: 3,4-Secolupa-4(23),20(29)-dien-3-oic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C31H50O2/c1-20(2)22-12-15-28(5)18-19-30(7)24(27(22)28)10-11-25-29(6,16-14-26(32)33-9)23(21(3)4)13-17-31(25,30)8/h22-25,27H,1,3,10-19H2,2,4-9H3/t22-,23-,24+,25+,27+,28+,29-,30+,31+/m0/s1
InChIKey: InChIKey=QSMKZPFEDLONIK-LWGGABALSA-N
Formula: C31H50O2
Molecular Weight: 454.72866
Exact Mass: 454.381081
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - de Pascual Teresa, J., Urones, J.G., Marcos, I.S., Basabe, P., Sexmero Cuadrado, M.J., Fernandez Moro, R. Phytochemistry (1987) 26, 1767-76
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 24.74 |
| 2 (CH2) | 32.91 |
| 3 (C) | 174.55 |
| 4 (C) | 147.69 |
| 5 (CH) | 40.8 |
| 6 (CH2) | 28.52 |
| 7 (CH2) | 34.25 |
| 8 (C) | 40.68 |
| 9 (CH) | 50.48 |
| 10 (C) | 39.36 |
| 11 (CH2) | 21.6 |
| 12 (CH2) | 25.22 |
| 13 (CH) | 38.27 |
| 14 (C) | 43.08 |
| 15 (CH2) | 27.58 |
| 16 (CH2) | 35.6 |
| 17 (C) | 43.36 |
| 18 (CH) | 48.39 |
| 19 (CH) | 48.03 |
| 20 (C) | 150.34 |
| 21 (CH2) | 29.96 |
| 22 (CH2) | 40.06 |
| 23 (CH2) | 113.86 |
| 24 (CH3) | 23.32 |
| 25 (CH3) | 20.12 |
| 26 (CH3) | 16.06 |
| 27 (CH3) | 14.53 |
| 28 (CH3) | 18.07 |
| 29 (CH2) | 109.47 |
| 30 (CH3) | 19.4 |
| 3a (CH3) | 51.52 |
