Spektraris NMR
28-acetyl-3-(E)-coumaroylbetulin
Common Name: 28-acetyl-3-(E)-coumaroylbetulin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H58O5/c1-26(2)30-17-22-41(25-45-27(3)42)24-23-39(7)31(36(30)41)14-15-33-38(6)20-19-34(37(4,5)32(38)18-21-40(33,39)8)46-35(44)16-11-28-9-12-29(43)13-10-28/h9-13,16,30-34,36,43H,1,14-15,17-25H2,2-8H3/b16-11+/t30-,31+,32-,33+,34-,36+,38-,39+,40+,41+/m0/s1
InChIKey: InChIKey=BHHDZKIHTIOXAN-MHOREXKASA-N
Formula: C41H58O5
Molecular Weight: 630.89776
Exact Mass: 630.428425
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kuo, Y.H., Chang, C.I. Phytochemistry (1997) 46, 1135-7
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) | 38.4 |
| 2 (CH2) | 23.8 |
| 3 (CH) | 80.8 |
| 4 (C) | 38 |
| 5 (CH) | 55.4 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 34.1 |
| 8 (C) | 40.9 |
| 9 (CH) | 50.3 |
| 10 (C) | 37.1 |
| 11 (CH2) | 20.8 |
| 12 (CH2) | 25.2 |
| 13 (CH) | 37.6 |
| 14 (C) | 42.7 |
| 15 (CH2) | 27.1 |
| 16 (CH2) | 29.6 |
| 17 (C) | 46.3 |
| 18 (CH) | 48.8 |
| 19 (CH) | 47.7 |
| 20 (C) | 150.1 |
| 21 (CH2) | 29.7 |
| 22 (CH2) | 35.5 |
| 23 (CH3) | 28 |
| 24 (CH3) | 16 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 16.7 |
| 27 (CH3) | 14.7 |
| 28 (CH2) | 62.9 |
| 29 (CH2) | 109.9 |
| 30 (CH3) | 19.1 |
| 3a (C) | 167.2 |
| 3b (CH) | 116.4 |
| 3c (CH) | 143.8 |
| 3d (C) | 127.5 |
| 3e (CH) | 129.9 |
| 3f (CH) | 115.8 |
| 3g (C) | 157.4 |
| 3h (CH) | 115.8 |
| 3i (CH) | 129.9 |
| 28a (C) | 171.8 |
| 28b (CH3) | 21.1 |
