Spektraris NMR
3beta-E-feruloylbetulinic acid
Common Name: 3beta-E-feruloylbetulinic acid
Synonyms: 3beta-E-feruloylbetulinic acid
CAS Registry Number:
InChI: InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10+/t26-,27+,30-,31+,32-,34+,37-,38+,39+,40-/m0/s1
InChIKey: InChIKey=UXUVZTGGSMRNDQ-YMUSRRSASA-N
Formula: C40H56O6
Molecular Weight: 632.870548
Exact Mass: 632.40769
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) | 38.62 |
| 2 (CH2) | 24.32 |
| 3 (CH) | 80.52 |
| 4 (C) | 38.27 |
| 5 (CH) | 55.7 |
| 6 (CH2) | 18.48 |
| 7 (CH2) | 34.62 |
| 8 (C) | 41.07 |
| 9 (CH) | 50.71 |
| 10 (C) | 37.33 |
| 11 (CH2) | 21.18 |
| 12 (CH2) | 26.02 |
| 13 (CH) | 38.55 |
| 14 (C) | 42.85 |
| 15 (CH2) | 30.25 |
| 16 (CH2) | 32.85 |
| 17 (C) | 56.61 |
| 18 (CH) | 49.73 |
| 19 (CH) | 47.78 |
| 20 (C) | 151.29 |
| 21 (CH2) | 31.2 |
| 22 (CH2) | 37.59 |
| 23 (CH3) | 28.15 |
| 24 (CH3) | 16.96 |
| 25 (CH3) | 16.31 |
| 26 (CH3) | 16.36 |
| 27 (CH3) | 14.89 |
| 28 (C) | 178.84 |
| 29 (CH2) | 110.01 |
| 30 (CH3) | 19.46 |
| 3a (C) | 167.31 |
| 3b (CH) | 115.96 |
| 3c (CH) | 145.36 |
| 3d (C) | 126.62 |
| 3e (CH) | 111.43 |
| 3f (C) | 149.02 |
| 3g (C) | 151.11 |
| 3h (CH) | 116.85 |
| 3i (CH) | 123.9 |
| 3fa (CH3) | 55.88 |
