Spektraris NMR
β-amyrin 5-phenylpenta-2,4-dienoate
Common Name: β-amyrin 5-phenylpenta-2,4-dienoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H58O2/c1-36(2)24-25-38(5)26-27-40(7)30(31(38)28-36)18-19-33-39(6)22-21-34(37(3,4)32(39)20-23-41(33,40)8)43-35(42)17-13-12-16-29-14-10-9-11-15-29/h9-18,31-34H,19-28H2,1-8H3/b16-12+,17-13+/t31-,32-,33+,34-,38+,39-,40+,41+/m0/s1
InChIKey: InChIKey=ORDFEVOHYQUSSM-JIBAFYEYSA-N
Formula: C41H58O2
Molecular Weight: 582.899545
Exact Mass: 582.443681
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Humberto, M.M., Nascimento, M.C., Sant'Ana, A.E. Phytochem Anal (2004) 15, 339-44
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 38.5 |
| 2 (CH2) | 23.9 |
| 3 (CH) | 81 |
| 4 (C) | 38.1 |
| 5 (CH) | 55.5 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 32.8 |
| 8 (C) | 40 |
| 9 (CH) | 47.8 |
| 10 (C) | 37.1 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 121.9 |
| 13 (C) | 145.5 |
| 14 (C) | 41.9 |
| 15 (CH2) | 27.2 |
| 16 (CH2) | 26.3 |
| 17 (C) | 33 |
| 18 (CH) | 47.4 |
| 19 (CH2) | 47 |
| 20 (C) | 31.3 |
| 21 (CH2) | 34.9 |
| 22 (CH2) | 37.3 |
| 23 (CH3) | 28.3 |
| 24 (CH3) | 17 |
| 25 (CH3) | 15.8 |
| 26 (CH3) | 17.1 |
| 27 (CH3) | 26.2 |
| 28 (CH3) | 28.6 |
| 29 (CH3) | 33.5 |
| 30 (CH3) | 23.9 |
| 3a (C) | 167 |
| 3b (CH) | 122.2 |
| 3c (CH) | 144.3 |
| 3d (CH) | 126.5 |
| 3e (CH) | 140.5 |
| 3f (C) | 136.3 |
| 3g (CH) | 129 |
| 3h (CH) | 127.3 |
| 3i (CH) | 129.2 |
| 3j (CH) | 127.3 |
| 3k (CH) | 129 |
