Spektraris NMR
Quinatic acid
Common Name: Quinatic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m0/s1
InChIKey: InChIKey=FKUBIEWSGBVADJ-HAFRZABSSA-N
Formula: C29H44O4
Molecular Weight: 456.658354
Exact Mass: 456.32396
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Ikuta A., Itokawa H. Phytochemistry (1988) 27, 3809
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) | 33.7 |
| 2 (CH2) | 26.4 |
| 3 (CH) | 70.2 |
| 4 (C) | 43.9 |
| 5 (CH) | 50.1 |
| 6 (CH2) | 19.1 |
| 7 (CH2) | 33.7 |
| 8 (C) | 40 |
| 9 (CH) | 48.1 |
| 10 (C) | 37.5 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 123 |
| 13 (C) | 144.2 |
| 14 (C) | 42.2 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 24 |
| 17 (C) | 47.1 |
| 18 (CH) | 47.9 |
| 19 (CH2) | 42 |
| 20 (C) | 149.2 |
| 21 (CH2) | 38.4 |
| 22 (CH2) | 30.4 |
| 23 (CH3) | 23.6 |
| 24 (CH2) | 65.8 |
| 25 (CH3) | 15.9 |
| 26 (CH3) | 17.3 |
| 27 (CH3) | 26.1 |
| 28 (C) | 179.4 |
| 29 (CH2) | 107.1 |
