Spektraris NMR
Betulin-3-acetate
Common Name: Betulin-3-acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H52O3/c1-20(2)22-11-16-32(19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(35-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h22-27,33H,1,9-19H2,2-8H3/t22-,23+,24-,25+,26-,27+,29-,30+,31+,32+/m0/s1
InChIKey: InChIKey=XUDTWJGGQFHXCR-VFUWXHBOSA-N
Formula: C32H52O3
Molecular Weight: 484.754683
Exact Mass: 484.391646
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Odinokova L.E., Oshitok G.I., Denisenko V.A., Anufriev V.F., Tolkach A.M., Uvarova N.I. Khim Prir Soedin (1984) 20, 182
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) | 23.7 |
| 3 (CH) | 81 |
| 4 (C) | 37.8 |
| 5 (CH) | 55.4 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 34.2 |
| 8 (C) | 40.9 |
| 9 (CH) | 50.4 |
| 10 (C) | 37.1 |
| 11 (CH2) | 20.9 |
| 12 (CH2) | 25.2 |
| 13 (CH) | 37.3 |
| 14 (C) | 42.7 |
| 15 (CH2) | 27.1 |
| 16 (CH2) | 29.2 |
| 17 (C) | 47.8 |
| 18 (CH) | 48.8 |
| 19 (CH) | 47.8 |
| 20 (C) | 150.4 |
| 21 (CH2) | 29.8 |
| 22 (CH2) | 34 |
| 23 (CH3) | 27.9 |
| 24 (CH3) | 16.5 |
| 25 (CH3) | 16 |
| 26 (CH3) | 16.2 |
| 27 (CH3) | 14.8 |
| 28 (CH2) | 60.4 |
| 29 (CH2) | 109.7 |
| 30 (CH3) | 19.1 |
| 3a (C) | 170.9 |
| 3b (CH3) | 21.3 |
