Spektraris NMR
(+)-pinicolic acid A
Common Name: (+)-pinicolic acid A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,28-,29-,30+/m1/s1
InChIKey: InChIKey=XLPAINGDLCDYQV-VOMXGJAFSA-N
Formula: C30H46O3
Molecular Weight: 454.685566
Exact Mass: 454.344695
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Ràsecke, J., Kànig, W.A. Phytochemistry (1999) 52, 1621-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lanostanes; 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) | 35.78 |
| 2 (CH2) | 34.5 |
| 3 (C) | 215.78 |
| 4 (C) | 47.33 |
| 5 (CH) | 50.9 |
| 6 (CH2) | 19.22 |
| 7 (CH2) | 26.14 |
| 8 (C) | 133.25 |
| 9 (C) | 134.77 |
| 10 (C) | 36.7 |
| 11 (CH2) | 20.93 |
| 12 (CH2) | 28.93 |
| 13 (C) | 44.46 |
| 14 (C) | 49.52 |
| 15 (CH2) | 30.52 |
| 16 (CH2) | 27.06 |
| 17 (CH) | 46.96 |
| 18 (CH3) | 16.04 |
| 19 (CH3) | 18.28 |
| 20 (CH) | 48.64 |
| 21 (C) | 178.22 |
| 22 (CH2) | 32.9 |
| 23 (CH2) | 26.35 |
| 24 (CH) | 124.49 |
| 25 (C) | 131.36 |
| 26 (CH3) | 17.35 |
| 27 (CH3) | 25.4 |
| 28 (CH3) | 20.83 |
| 29 (CH3) | 26 |
| 30 (CH3) | 24.11 |
