Spektraris NMR
3a-carboxyacetoxyquercinic acid
Common Name: 3a-carboxyacetoxyquercinic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H52O7/c1-19(17-25(35)20(2)21(3)30(39)40)22-11-15-34(8)24-9-10-26-31(4,5)27(41-29(38)18-28(36)37)13-14-32(26,6)23(24)12-16-33(22,34)7/h19-22,26-27H,9-18H2,1-8H3,(H,36,37)(H,39,40)/t19-,20-,21?,22-,26+,27-,32-,33-,34+/m1/s1
InChIKey: InChIKey=WWJFQSXVIHXIBB-XUPAHRBUSA-N
Formula: C34H52O7
Molecular Weight: 572.773774
Exact Mass: 572.371304
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) | 30.7 |
| 2 (CH2) | 23.23 |
| 3 (CH) | 80.5 |
| 4 (C) | 36.86 |
| 5 (CH) | 45.36 |
| 6 (CH2) | 18.01 |
| 7 (CH2) | 25.97 |
| 8 (C) | 134.17 |
| 9 (C) | 134.49 |
| 10 (C) | 36.86 |
| 11 (CH2) | 20.93 |
| 12 (CH2) | 30.89 |
| 13 (C) | 44.59 |
| 14 (C) | 50.03 |
| 15 (CH2) | 30.82 |
| 16 (CH2) | 28.37 |
| 17 (CH) | 50.26 |
| 18 (CH3) | 15.8 |
| 19 (CH3) | 18.97 |
| 20 (CH) | 32.68 |
| 21 (CH3) | 13.45 |
| 22 (CH2) | 48.76 |
| 23 (C) | 213.53 |
| 24 (CH) | 48.13 |
| 25 (CH) | 40.79 |
| 26 (C) | 181.41 |
| 27 (CH3) | 14.26 |
| 28 (CH3) | 21.78 |
| 29 (CH3) | 27.64 |
| 30 (CH3) | 24.29 |
| 3a (C) | 166.74 |
| 3b (CH2) | 40.78 |
| 3c (C) | 171.49 |
| 24a (CH3) | 19.82 |
