Spektraris NMR
Melaleucic acid
Common Name: Melaleucic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H50O5/c1-19(2)20-11-16-31(26(34)36-7)17-18-32(27(35)37-8)21(25(20)31)9-10-23-29(5)14-13-24(33)28(3,4)22(29)12-15-30(23,32)6/h20-25,33H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,29-,30+,31-,32+/m0/s1
InChIKey: InChIKey=CUWLUVLGDXWEJV-NAKIFSSFSA-N
Formula: C32H50O5
Molecular Weight: 514.737611
Exact Mass: 514.365825
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wenkert E., Baddeley G.V., Burfitt I.R., Moreno L.N Org Magn Reson (1978) 11, 337
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) | 39.5 |
| 2 (CH2) | 27.3 |
| 3 (CH) | 77.9 |
| 4 (C) | 38.4 |
| 5 (CH) | 55.2 |
| 6 (CH2) | 17.9 |
| 7 (CH2) | 33.9 |
| 8 (C) | 40.3 |
| 9 (CH) | 51 |
| 10 (C) | 37.1 |
| 11 (CH2) | 20.3 |
| 12 (CH2) | 27 |
| 13 (CH) | 38.4 |
| 14 (C) | 59.5 |
| 15 (CH2) | 25.8 |
| 16 (CH2) | 37.5 |
| 17 (C) | 55.8 |
| 18 (CH) | 51.7 |
| 19 (CH) | 46.5 |
| 20 (C) | 149.3 |
| 21 (CH2) | 30 |
| 22 (CH2) | 36.5 |
| 23 (CH3) | 27.7 |
| 24 (CH3) | 15.3 |
| 25 (CH3) | 16.4 |
| 26 (CH3) | 16.8 |
| 27 (C) | 175.3 |
| 28 (C) | 176.1 |
| 29 (CH2) | 109.5 |
| 30 (CH3) | 18.6 |
| 27a (CH3) | 50.1 |
| 28a (CH3) | 51.1 |
