Spektraris NMR
ligularin A
Common Name: ligularin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H36O4/c1-7-9-11-13-21-18(3)15-23-20(5)29(34-27(23)25(21)31)30(6)17-33-28-24(30)16-19(4)22(26(28)32)14-12-10-8-2/h7-10,15-16,31-32H,11-14,17H2,1-6H3/b9-7+,10-8+
InChIKey: InChIKey=VFPMGMYCGMMUBR-FIFLTTCUSA-N
Formula: C30H36O4
Molecular Weight: 460.605564
Exact Mass: 460.26136
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Liu, X., Wu, Q.X., Wei, X.N., Shi, Y.P. Helv Chim Acta (2007) 90, 1802-10
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Eremophilanes; 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) | 26.7 |
| 2 (CH2) | 32.1 |
| 3 (CH) | 131.1 |
| 4 (CH) | 125.2 |
| 5 (C) | 127.4 |
| 6 (CH) | 116.6 |
| 7 (C) | 130.2 |
| 8 (C) | 144.5 |
| 9 (C) | 138.2 |
| 10 (C) | 129.6 |
| 11 (C) | 48.4 |
| 12 (CH2) | 84.1 |
| 13 (CH3) | 24.9 |
| 14 (CH3) | 19.4 |
| 15 (CH3) | 17.9 |
| 1' (CH2) | 26.6 |
| 2' (CH2) | 32.5 |
| 3' (CH) | 131.1 |
| 4' (CH) | 125.3 |
| 5' (C) | 122.6 |
| 6' (CH) | 111.3 |
| 7' (C) | 129.9 |
| 8' (C) | 140.3 |
| 9' (C) | 138 |
| 10' (C) | 131.6 |
| 11' (C) | 111.1 |
| 12' (C) | 153.8 |
| 13' (CH3) | 8.4 |
| 14' (CH3) | 20 |
| 15' (CH3) | 17.9 |
