Spektraris NMR
madecassic acid
Common Name: madecassic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
InChIKey: InChIKey=PRAUVHZJPXOEIF-AOLYGAPISA-N
Formula: C30H48O6
Molecular Weight: 504.699663
Exact Mass: 504.345089
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Du, Q.Z., Jerz, G., Chen, P., Winterhalter, P. Journal of Liquid Chromatography & Related Technologie (2004) 27, 2201-15
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) | 48.2 |
| 2 (CH) | 68.9 |
| 3 (CH) | 78.7 |
| 4 (C) | 43.1 |
| 5 (CH) | 48.7 |
| 6 (CH) | 67.6 |
| 7 (CH2) | 39.3 |
| 8 (C) | 39.5 |
| 9 (CH) | 48.9 |
| 10 (C) | 37.9 |
| 11 (CH2) | 25 |
| 12 (CH) | 126 |
| 13 (C) | 138.6 |
| 14 (C) | 44.2 |
| 15 (CH2) | 28.7 |
| 16 (CH2) | 26 |
| 17 (C) | 48 |
| 18 (CH) | 53.3 |
| 19 (CH) | 38 |
| 20 (CH) | 39 |
| 21 (CH2) | 31 |
| 22 (CH2) | 37.5 |
| 23 (CH2) | 66.5 |
| 24 (CH3) | 15.5 |
| 25 (CH3) | 17.4 |
| 26 (CH3) | 18.7 |
| 27 (CH3) | 23.7 |
| 28 (C) | 179.2 |
| 29 (CH3) | 17.7 |
| 30 (CH3) | 21.1 |
