Spektraris NMR
Rubicoumaric acid
Common Name: Rubicoumaric acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C43H58O8/c1-26-30(25-49-27(2)44)17-22-43(38(47)48)24-23-41(7)32(37(26)43)14-15-34-40(6)20-19-35(39(4,5)33(40)18-21-42(34,41)8)51-36(46)16-11-29-9-12-31(13-10-29)50-28(3)45/h9-14,16,26,30,33-35,37H,15,17-25H2,1-8H3,(H,47,48)/b16-11+/t26-,30-,33-,34+,35-,37-,40-,41+,42+,43-/m0/s1
InChIKey: InChIKey=FQBAJCDBZGWTTD-XLALMRPHSA-N
Formula: C43H58O8
Molecular Weight: 702.917447
Exact Mass: 702.413169
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Talapatra S.K., Sarkar A.C., Talapatra B. Phytochemistry (1981) 20, 1923
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 38 |
| 2 (CH2) | 23 |
| 3 (CH) | 80.6 |
| 4 (C) | 37.4 |
| 5 (CH) | 55 |
| 6 (CH2) | 17.9 |
| 7 (CH2) | 32.6 |
| 8 (C) | 39.3 |
| 9 (CH) | 47.3 |
| 10 (C) | 36.6 |
| 11 (CH2) | 23.4 |
| 12 (CH) | 126.2 |
| 13 (C) | 137.1 |
| 14 (C) | 41.7 |
| 15 (CH2) | 27.8 |
| 16 (CH2) | 23.8 |
| 17 (C) | 47.3 |
| 18 (CH) | 52 |
| 19 (CH) | 33.7 |
| 20 (CH) | 43.1 |
| 21 (CH2) | 24.7 |
| 22 (CH2) | 35.8 |
| 23 (CH3) | 27.8 |
| 24 (CH3) | 16.9 |
| 25 (CH3) | 15.3 |
| 26 (CH3) | 16.4 |
| 27 (CH3) | 23.4 |
| 28 (C) | 183.1 |
| 29 (CH3) | 16.4 |
| 30 (CH2) | 67.4 |
| 3a (C) | 166.3 |
| 3b (CH) | 118 |
| 3c (CH) | 143.3 |
| 3d (C) | 131.8 |
| 3e (CH) | 128.9 |
| 3f (CH) | 121.8 |
| 3g (C) | 151.9 |
| 3h (CH) | 121.8 |
| 3i (CH) | 128.9 |
| 3j (C) | 168 |
| 3k (CH3) | 20.8 |
| 30a (C) | 170.7 |
| 30b (CH3) | 20.9 |
