Spektraris NMR
Guavacoumaric acid
Common Name: Guavacoumaric acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,23-24,28-30,32-33,40-41,43H,13,15-22H2,1-6H3,(H,44,45)/b14-9-/t23-,24+,28-,29?,30?,32?,33+,35+,36-,37-,38-,39+/m1/s1
InChIKey: InChIKey=ADBNLBJPUAZWEK-JMDKDFBDSA-N
Formula: C39H54O7
Molecular Weight: 634.843335
Exact Mass: 634.386954
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Begum S., Hassan S.I., Siddiqui B.S., Shaheen F., Nabeel Ghayur M., Gilani A.H. Phytochemistry (2002) 61, 399-403
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) | 46.6 |
| 2 (CH) | 68.7 |
| 3 (CH) | 83.6 |
| 4 (C) | 39.6 |
| 5 (CH) | 55.7 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 32.7 |
| 8 (C) | 39.9 |
| 9 (CH) | 47.7 |
| 10 (C) | 38.5 |
| 11 (CH2) | 23.4 |
| 12 (CH) | 125.8 |
| 13 (C) | 139 |
| 14 (C) | 42.6 |
| 15 (CH2) | 28.2 |
| 16 (CH2) | 23.9 |
| 17 (C) | 48.4 |
| 18 (CH) | 53.1 |
| 19 (CH) | 39.2 |
| 20 (CH) | 38.9 |
| 21 (CH2) | 30.7 |
| 22 (CH2) | 36.8 |
| 23 (CH3) | 28.8 |
| 24 (CH2) | 65.9 |
| 25 (CH3) | 16.9 |
| 26 (CH3) | 16.6 |
| 27 (CH3) | 21.3 |
| 28 (C) | 180.3 |
| 29 (CH3) | 16.9 |
| 30 (CH3) | 21.1 |
| 1' (C) | 168.1 |
| 2' (CH) | 116.3 |
| 3' (CH) | 144.7 |
| 4' (C) | 127.9 |
| 5' (CH) | 133.4 |
| 6' (CH) | 116.2 |
| 7' (C) | 160.2 |
| 8' (CH) | 116.2 |
| 9' (CH) | 133.4 |
