Spektraris NMR
3beta-o-trans-coumaroylbetulinic acid
Common Name: 3beta-o-trans-coumaroylbetulinic acid
Synonyms: 3beta-o-trans-coumaroylbetulinic acid
CAS Registry Number:
InChI: InChI=1S/C39H54O5/c1-24(2)27-16-21-39(34(42)43)23-22-37(6)28(33(27)39)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-12,15,27-31,33,40H,1,13-14,16-23H2,2-7H3,(H,42,43)/b15-10+/t27-,28+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1
InChIKey: InChIKey=QYUWZMVAARIGMO-BQCSMZNZSA-N
Formula: C39H54O5
Molecular Weight: 602.844525
Exact Mass: 602.397125
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Chien, N.Q., Van Hung, N., Santarsiero, B.D., Mesecar, A.D., Cuong, N.M., Soejarto, D.D., Pezzuto, J.M., Fong, H.H.S., Tan, G.T. J Nat Prod (2004) 67, 994-8
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) | 38.64 |
| 2 (CH2) | 24.31 |
| 3 (CH) | 80.56 |
| 4 (C) | 38.15 |
| 5 (CH) | 55.72 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 34.65 |
| 8 (C) | 41.09 |
| 9 (CH) | 50.74 |
| 10 (C) | 37.35 |
| 11 (CH2) | 21.2 |
| 12 (CH2) | 26.04 |
| 13 (CH) | 38.58 |
| 14 (C) | 42.87 |
| 15 (CH2) | 30.24 |
| 16 (CH2) | 32.87 |
| 17 (C) | 56.63 |
| 18 (CH) | 49.76 |
| 19 (CH) | 47.78 |
| 20 (C) | 151.29 |
| 21 (CH2) | 31.22 |
| 22 (CH2) | 37.59 |
| 23 (CH3) | 28.16 |
| 24 (CH3) | 16.95 |
| 25 (CH3) | 16.31 |
| 26 (CH3) | 16.37 |
| 27 (CH3) | 14.9 |
| 28 (C) | 178.84 |
| 29 (CH2) | 109.98 |
| 30 (CH3) | 19.47 |
| 3a (C) | 167.29 |
| 3b (CH) | 115.85 |
| 3c (CH) | 144.97 |
| 3d (C) | 126.24 |
| 3e (CH) | 130.7 |
| 3f (CH) | 116.87 |
| 3g (C) | 161.46 |
| 3h (CH) | 116.87 |
| 3i (CH) | 130.7 |
