Spektraris NMR
3a-oxepanoquercinic acid C
Common Name: 3a-oxepanoquercinic acid C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O5/c1-17-16-31(35,19(3)18(2)26(33)34)36-25-15-22-21(29(7)14-11-20(17)30(25,29)8)9-10-23-27(4,5)24(32)12-13-28(22,23)6/h17-20,23-25,32,35H,9-16H2,1-8H3,(H,33,34)/t17-,18?,19-,20-,23+,24-,25-,28-,29+,30+,31?/m1/s1
InChIKey: InChIKey=PEJVRURWUPBFOY-KLBYFCBYSA-N
Formula: C31H50O5
Molecular Weight: 502.726875
Exact Mass: 502.365825
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rosecke, J., Konig, W.A. Phytochemistry (2000) 54, 757-62
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) | 31.79 |
| 2 (CH2) | 23.18 |
| 3 (CH) | 79.73 |
| 4 (C) | 36.78 |
| 5 (CH) | 45.21 |
| 6 (CH2) | 17.81 |
| 7 (CH2) | 25.58 |
| 8 (C) | 134.85 |
| 9 (C) | 133.84 |
| 10 (C) | 36.78 |
| 11 (CH2) | 29.45 |
| 12 (CH) | 75.79 |
| 13 (C) | 52.65 |
| 14 (C) | 49.18 |
| 15 (CH2) | 30.94 |
| 16 (CH2) | 23.62 |
| 17 (CH) | 42.99 |
| 18 (CH3) | 11.79 |
| 19 (CH3) | 18.86 |
| 20 (CH) | 28.07 |
| 21 (CH3) | 19.65 |
| 22 (CH2) | 40.74 |
| 23 (C) | 109.96 |
| 24 (CH) | 50.61 |
| 25 (CH) | 42.25 |
| 26 (C) | 177.36 |
| 27 (CH3) | 13.68 |
| 28 (CH3) | 21.82 |
| 29 (CH3) | 27.58 |
| 30 (CH3) | 24.71 |
| 24a (CH3) | 13.01 |
