Spektraris NMR
Alphitolic Acid
Common Name: Alphitolic Acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1
InChIKey: InChIKey=PFCVZKFJHRCLCC-PGOIBATFSA-N
Formula: C30H48O4
Molecular Weight: 472.700853
Exact Mass: 472.35526
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Suksamrarn, S., Panseeta, P., Kunchanawatta, S., Distaporn, T., Ruktasing, S., Suksamrarn, A. Chem Pharm Bull (2006) 54, 535-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 48.2 |
| 2 (CH) | 68.9 |
| 3 (CH) | 83.3 |
| 4 (C) | 39.9 |
| 5 (CH) | 56.1 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 34.8 |
| 8 (C) | 41.2 |
| 9 (CH) | 51 |
| 10 (C) | 38.7 |
| 11 (CH2) | 21.4 |
| 12 (CH2) | 26.1 |
| 13 (CH) | 38.6 |
| 14 (C) | 42.9 |
| 15 (CH2) | 30.2 |
| 16 (CH2) | 32.9 |
| 17 (C) | 56.7 |
| 18 (CH) | 49.8 |
| 19 (CH) | 47.8 |
| 20 (C) | 151.3 |
| 21 (CH2) | 31.2 |
| 22 (CH2) | 37.6 |
| 23 (CH3) | 29.2 |
| 24 (CH3) | 17.5 |
| 25 (CH3) | 17.7 |
| 26 (CH3) | 16.5 |
| 27 (CH3) | 14.9 |
| 28 (C) | 179.1 |
| 29 (CH2) | 110 |
| 30 (CH3) | 19.5 |
