Spektraris NMR
Petasol butenoate
Common Name: Petasol butenoate
Synonyms: Petasol butenoate
CAS Registry Number:
InChI: InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7+/t14-,16-,18+,20+/m0/s1
InChIKey: InChIKey=ISTBXSFGFOYLTM-GIFVBJMHSA-N
Formula: C20H28O3
Molecular Weight: 316.435274
Exact Mass: 316.203845
NMR Solvent: C6D6
MHz:
Calibration:
NMR references: 13C - Tori, M., Watanabe, A., Matsuo, S., Okamoto, Y., Tachikawa, K., Takaoka, S., Gong, X., Kuroda, C., Hanai, R. Tetrahedron (2008) 64, 4486-95
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) | 30.2 |
| 2 (CH2) | 31.8 |
| 3 (CH) | 73.2 |
| 4 (CH) | 47.6 |
| 5 (C) | 39.8 |
| 6 (CH2) | 41.9 |
| 7 (CH) | 50.4 |
| 8 (C) | 196.6 |
| 9 (CH) | 125 |
| 10 (C) | 164.8 |
| 11 (C) | 144.3 |
| 12 (CH2) | 113.7 |
| 13 (CH3) | 20.7 |
| 14 (CH3) | 16.5 |
| 15 (CH3) | 10.4 |
| 3a (C) | 167.1 |
| 3b (C) | 129.3 |
| 3c (CH) | 136.9 |
| 3d (CH3) | 14.2 |
| 3ba (CH3) | 12.2 |
