Spektraris NMR
27-p-E-Coumaroyloxyursolic acid
Common Name: 27-p-E-Coumaroyloxyursolic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O6/c1-24-15-20-38(34(43)44)21-22-39(23-45-32(42)14-9-26-7-10-27(40)11-8-26)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,25+,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1
InChIKey: InChIKey=RZHJGXXCTIXCRI-HLWIYMQRSA-N
Formula: C39H54O6
Molecular Weight: 618.84393
Exact Mass: 618.392039
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Siddiqui S., Siddiqui B.S., Naeed A., Begwn S. J Nat Prod (1990) 53, 1332
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) | 37.4 |
| 2 (CH2) | 28.1 |
| 3 (CH) | 78.1 |
| 4 (C) | 38.5 |
| 5 (CH) | 56 |
| 6 (CH2) | 18.9 |
| 7 (CH2) | 33.2 |
| 8 (C) | 39.8 |
| 9 (CH) | 48.2 |
| 10 (C) | 38.5 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 125.6 |
| 13 (C) | 134.6 |
| 14 (C) | 47.2 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 24.1 |
| 17 (C) | 48.2 |
| 18 (CH) | 53.3 |
| 19 (CH) | 39.4 |
| 20 (CH) | 39.1 |
| 21 (CH2) | 30.7 |
| 22 (CH2) | 37.4 |
| 23 (CH3) | 29.3 |
| 24 (CH3) | 16 |
| 25 (CH3) | 16.6 |
| 26 (CH3) | 16.9 |
| 27 (CH2) | 66.2 |
| 28 (C) | 179.9 |
| 29 (CH3) | 17 |
| 30 (CH3) | 21.4 |
| 1' (C) | 167.2 |
| 2' (CH) | 115.6 |
| 3' (CH) | 145.2 |
| 1'' (C) | 134.6 |
| 2'' (CH) | 130.6 |
| 3'' (CH) | 116.9 |
| 4'' (C) | 161.5 |
| 5'' (CH) | 116.9 |
| 6'' (CH) | 130.6 |
