Spektraris NMR
methylqueretaroate
Common Name: methylqueretaroate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O4/c1-26(2)22-10-13-30(6)23(28(22,4)12-11-24(26)33)9-8-20-21-18-27(3,19-32)14-16-31(21,25(34)35-7)17-15-29(20,30)5/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28-,29+,30+,31-/m0/s1
InChIKey: InChIKey=APWKRIUMZUJNPQ-FWMGSDGNSA-N
Formula: C31H50O4
Molecular Weight: 486.72747
Exact Mass: 486.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Tori K., Seo S., Shimaoka A., Tomita Y. Tetrahedron Lett (1974) 0, 4227
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) | 38.7 |
| 2 (CH2) | 27 |
| 3 (CH) | 78.9 |
| 4 (C) | 38.7 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 32.8 |
| 8 (C) | 39.3 |
| 9 (CH) | 47.7 |
| 10 (C) | 37.2 |
| 11 (CH2) | 23.4 |
| 12 (CH) | 122.8 |
| 13 (C) | 143.2 |
| 14 (C) | 41.7 |
| 15 (CH2) | 27.7 |
| 16 (CH2) | 23.4 |
| 17 (C) | 46.8 |
| 18 (CH) | 40.3 |
| 19 (CH2) | 40.3 |
| 20 (C) | 35.2 |
| 21 (CH2) | 32.8 |
| 22 (CH2) | 32.1 |
| 23 (CH3) | 28.1 |
| 24 (CH3) | 15.7 |
| 25 (CH3) | 15.4 |
| 26 (CH3) | 16.9 |
| 27 (CH3) | 26 |
| 28 (C) | 178.5 |
| 29 (CH3) | 28.9 |
| 30 (CH2) | 65.8 |
| 28a (CH3) | 50.6 |
