Common Name: Methyl botryolate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C18H30O6/c1-10-7-12(24-11(2)20)14-16(3,4)8-17(5,9-19)18(14,22)13(10)15(21)23-6/h10,12-14,19,22H,7-9H2,1-6H3/t10-,12+,13-,14+,17-,18-/m1/s1
InChIKey: InChIKey=DZXAXKUHDLGMSG-KLUDYHNTSA-N
Formula: C18H30O6
Molecular Weight: 342.427898
Exact Mass: 342.204239
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Collado, I.G., Aleu, J., Hernandez-Galan, R., Duran-Patron, R., Curr Org Chem (2000) 4, 1261-86
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Botryanes; 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)
Position | PPM |
---|---|
1 (CH) | 60.9 |
2 (CH) | 29.2 |
3 (CH2) | 38.7 |
4 (CH) | 72.9 |
5 (CH) | 63.9 |
6 (C) | 36.5 |
7 (CH2) | 52.2 |
8 (C) | 49.7 |
9 (C) | 88.3 |
10 (C) | 173.3 |
11 (CH3) | 20.8 |
12 (CH3) | 35.9 |
13 (CH3) | 27.8 |
14 (CH3) | 21.7 |
15 (CH2) | 67.7 |
4a (C) | 170.4 |
4b (CH3) | 21.5 |
10a (CH3) | 51.5 |