Spektraris NMR
Hederagonic acid
Common Name: Hederagonic acid
Synonyms: Hederagonic acid
CAS Registry Number:
InChI: InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,26-,27-,28+,29+,30-/m0/s1
InChIKey: InChIKey=WCXZTKJFWJFMJG-AOIBKUJJSA-N
Formula: C30H46O4
Molecular Weight: 470.684971
Exact Mass: 470.33961
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Dellagreca, M., Fiorentino, A., Monaco, P., Previtera, L. Phytochemistry (1994) 35, 201-4
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) | 37.8 |
| 2 (CH2) | 36.6 |
| 3 (C) | 216.9 |
| 4 (C) | 46.6 |
| 5 (CH) | 52.7 |
| 6 (CH2) | 20 |
| 7 (CH2) | 33.2 |
| 8 (C) | 39.6 |
| 9 (CH) | 46.7 |
| 10 (C) | 36.6 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 122.5 |
| 13 (C) | 144.7 |
| 14 (C) | 42.3 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 25.9 |
| 17 (C) | 47.4 |
| 18 (CH) | 42.3 |
| 19 (CH2) | 46.4 |
| 20 (C) | 30.9 |
| 21 (CH2) | 36.3 |
| 22 (CH2) | 32.2 |
| 23 (CH2) | 68.2 |
| 24 (CH3) | 17.9 |
| 25 (CH3) | 15.3 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 30 |
| 28 (C) | 179.3 |
| 29 (CH3) | 34.2 |
| 30 (CH3) | 23.9 |
