Spektraris NMR
2-O-E-p-Coumaroylalphitolic Acid
Common Name: 2-O-E-p-Coumaroylalphitolic Acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+/t26-,27+,28+,29-,30+,32+,33-,36-,37+,38+,39-/m0/s1
InChIKey: InChIKey=AQHKWALTXQHZKK-GLDUGTPFSA-N
Formula: C39H54O6
Molecular Weight: 618.84393
Exact Mass: 618.392039
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Suksamrarn, S., Panseeta, P., Kunchanawatta, S., Distaporn, T., Ruktasing, S., Suksamrarn, A. Chem Pharm Bull (2006) 54, 535-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 45 |
| 2 (CH) | 73.8 |
| 3 (CH) | 79.8 |
| 4 (C) | 40.5 |
| 5 (CH) | 55.7 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 34.6 |
| 8 (C) | 41.1 |
| 9 (CH) | 50.8 |
| 10 (C) | 38.8 |
| 11 (CH2) | 21.3 |
| 12 (CH2) | 26 |
| 13 (CH) | 38.6 |
| 14 (C) | 42.9 |
| 15 (CH2) | 30.2 |
| 16 (CH2) | 32.8 |
| 17 (C) | 56.5 |
| 18 (CH) | 49.8 |
| 19 (CH) | 47.7 |
| 20 (C) | 151.3 |
| 21 (CH2) | 31.1 |
| 22 (CH2) | 37.6 |
| 23 (CH3) | 29.1 |
| 24 (CH3) | 17.4 |
| 25 (CH3) | 17.4 |
| 26 (CH3) | 16.3 |
| 27 (CH3) | 14.8 |
| 28 (C) | 178.8 |
| 29 (CH2) | 110 |
| 30 (CH3) | 19.4 |
| 3a (C) | 167.5 |
| 3b (CH) | 116 |
| 3c (CH) | 144.7 |
| 3d (C) | 126.2 |
| 3e (CH) | 130.5 |
| 3f (CH) | 116.8 |
| 3g (C) | 161.4 |
| 3h (CH) | 116.8 |
| 3i (CH) | 130.5 |
