Spektraris NMR
Pinicolic acid E
Common Name: Pinicolic acid E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,19,22-23,25,31H,8,10-17H2,1-7H3,(H,33,34)/t19-,22-,23+,25+,28-,29-,30+/m1/s1
InChIKey: InChIKey=PKWORMXMWBDULM-MVQHSHHOSA-N
Formula: C30H46O4
Molecular Weight: 470.684971
Exact Mass: 470.33961
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rosecke, J., Konig, W.A. Phytochemistry (2000) 54, 603-10
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) | 36.04 |
| 2 (CH2) | 34.55 |
| 3 (C) | 217.52 |
| 4 (C) | 47.41 |
| 5 (CH) | 51.21 |
| 6 (CH2) | 19.35 |
| 7 (CH2) | 26.25 |
| 8 (C) | 133.24 |
| 9 (C) | 135.08 |
| 10 (C) | 36.97 |
| 11 (CH2) | 20.56 |
| 12 (CH2) | 28.99 |
| 13 (C) | 46.33 |
| 14 (C) | 48.34 |
| 15 (CH2) | 42.64 |
| 16 (CH) | 77.04 |
| 17 (CH) | 56.96 |
| 18 (CH3) | 17.52 |
| 19 (CH3) | 18.64 |
| 20 (CH) | 46.06 |
| 21 (C) | 181.01 |
| 22 (CH2) | 32.16 |
| 23 (CH2) | 26.42 |
| 24 (CH) | 123.41 |
| 25 (C) | 132.47 |
| 26 (CH3) | 25.74 |
| 27 (CH3) | 17.71 |
| 28 (CH3) | 26.1 |
| 29 (CH3) | 21.3 |
| 30 (CH3) | 25.29 |
