Spektraris NMR
Esculentoic acid A
Common Name: Esculentoic acid A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O3/c1-25(2)19-9-13-29(6)20-8-12-26(3)16-17-27(4,24(32)33)18-22(26)30(20,7)14-10-21(29)28(19,5)15-11-23(25)31/h8,19,21-23,31H,9-18H2,1-7H3,(H,32,33)/t19-,21+,22+,23+,26-,27+,28-,29-,30+/m0/s1
InChIKey: InChIKey=CJMVSFMWZIMJHI-DJNBHBMPSA-N
Formula: C30H48O3
Molecular Weight: 456.701448
Exact Mass: 456.360345
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Chaturvedula, V.S., Schilling, J.K., Malone, S., Wisse, J.H., Werkhoven, M.C., Kingston, D.G. Planta Med (2003) 69, 271-4
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Taraxeranes; 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) | 37.4 |
| 2 (CH2) | 25.3 |
| 3 (CH) | 76.4 |
| 4 (C) | 39.3 |
| 5 (CH) | 49.2 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 33.8 |
| 8 (C) | 39.1 |
| 9 (CH) | 49.2 |
| 10 (C) | 37.5 |
| 11 (CH2) | 17.7 |
| 12 (CH2) | 35.1 |
| 13 (C) | 37.8 |
| 14 (C) | 158.3 |
| 15 (CH) | 116.6 |
| 16 (CH2) | 36.8 |
| 17 (C) | 38.2 |
| 18 (CH) | 48.5 |
| 19 (CH2) | 41.5 |
| 20 (C) | 40.4 |
| 21 (CH2) | 29.6 |
| 22 (CH2) | 37.2 |
| 23 (CH3) | 33.2 |
| 24 (CH3) | 22.2 |
| 25 (CH3) | 15.3 |
| 26 (CH3) | 26.7 |
| 27 (CH3) | 29.4 |
| 28 (CH3) | 21.4 |
| 29 (C) | 184.5 |
| 30 (CH3) | 18.8 |
