Spektraris NMR
Jacoumaric acid
Common Name: Jacoumaric acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29+,30-,32+,33+,36+,37-,38-,39+/m1/s1
InChIKey: InChIKey=FEVUQLLYZLSRLB-SVRRIJHPSA-N
Formula: C39H54O6
Molecular Weight: 618.84393
Exact Mass: 618.392039
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Numata A., Yang P., Takahashi C., Fujiki R., Nabac M., Fujita E. Chem Pharm Bull (1989) 37, 648
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) | 48.6 |
| 2 (CH) | 66.4 |
| 3 (CH) | 85 |
| 4 (C) | 39.5 |
| 5 (CH) | 55.5 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 33.3 |
| 8 (C) | 39.8 |
| 9 (CH) | 48 |
| 10 (C) | 38.3 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 125.4 |
| 13 (C) | 139.4 |
| 14 (C) | 40 |
| 15 (CH2) | 28.7 |
| 16 (CH2) | 24.9 |
| 17 (C) | 42.6 |
| 18 (CH) | 53.5 |
| 19 (CH) | 39.5 |
| 20 (CH) | 39.4 |
| 21 (CH2) | 31.1 |
| 22 (CH2) | 37.5 |
| 23 (CH3) | 29 |
| 24 (CH3) | 18.3 |
| 25 (CH3) | 17.4 |
| 26 (CH3) | 17.5 |
| 27 (CH3) | 24 |
| 28 (C) | 179.9 |
| 29 (CH3) | 21.4 |
| 30 (CH3) | 16.9 |
| 3a (C) | 167.9 |
| 3b (CH) | 116.1 |
| 3c (CH) | 144.8 |
| 3d (C) | 126.3 |
| 3e (CH) | 130.6 |
| 3f (CH) | 116.8 |
| 3g (C) | 161.3 |
| 3h (CH) | 116.8 |
| 3i (CH) | 130.6 |
