Spektraris NMR
(E)-Betulin-3b-p-coumarate
Common Name: (E)-Betulin-3b-p-coumarate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H56O3/c1-26(2)28-17-22-39(25-40)24-23-37(6)29(34(28)39)14-15-31-36(5)20-19-32(35(3,4)30(36)18-21-38(31,37)7)42-33(41)16-13-27-11-9-8-10-12-27/h8-13,16,28-32,34,40H,1,14-15,17-25H2,2-7H3/b16-13+/t28-,29+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1
InChIKey: InChIKey=KRGLIORDWJYIIN-RRKSSEBOSA-N
Formula: C39H56O3
Molecular Weight: 572.861597
Exact Mass: 572.422946
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rashid, M.A., Gray, A.I., Waterman, P.G. J Nat Prod (1992) 55, 851-8
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) | 38.6 |
| 2 (CH2) | 24 |
| 3 (CH) | 81 |
| 4 (C) | 38.3 |
| 5 (CH) | 55.6 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 34.2 |
| 8 (C) | 41.2 |
| 9 (CH) | 50.5 |
| 10 (C) | 37.3 |
| 11 (CH2) | 21.1 |
| 12 (CH2) | 25.4 |
| 13 (CH) | 37.3 |
| 14 (C) | 42.9 |
| 15 (CH2) | 27.3 |
| 16 (CH2) | 29.3 |
| 17 (C) | 48 |
| 18 (CH) | 49 |
| 19 (CH) | 48 |
| 20 (C) | 150.7 |
| 21 (CH2) | 30 |
| 22 (CH2) | 34.4 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 16.9 |
| 25 (CH3) | 16.4 |
| 26 (CH3) | 16.2 |
| 27 (CH3) | 15 |
| 28 (CH2) | 60.8 |
| 29 (CH2) | 109.9 |
| 30 (CH3) | 19.3 |
| 3a (C) | 167.7 |
| 3b (CH) | 116.3 |
| 3c (CH) | 144.5 |
| 3d (C) | 126.7 |
| 3e (CH) | 130.1 |
| 3f (CH) | 115.8 |
| 3g (CH) | 159.3 |
| 3h (CH) | 115.8 |
| 3i (CH) | 130.1 |
