Spektraris NMR
Allobetulin
Common Name: Allobetulin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H52O3/c1-20(33)35-24-12-13-29(6)22(28(24,4)5)11-14-31(8)23(29)10-9-21-25-26-27(2,3)15-17-32(25,19-34-26)18-16-30(21,31)7/h21-26H,9-19H2,1-8H3/t21-,22+,23-,24+,25+,26-,29+,30-,31-,32-/m1/s1
InChIKey: InChIKey=XFGCWXJSPYRAAG-IJVYCZBBSA-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 : Oleananes; 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) | 23.7 |
| 3 (CH) | 80.8 |
| 4 (C) | 37.8 |
| 5 (CH) | 55.6 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 34.1 |
| 8 (C) | 40.6 |
| 9 (CH) | 51 |
| 10 (C) | 37.2 |
| 11 (CH2) | 21 |
| 12 (CH2) | 26.3 |
| 13 (CH) | 36.7 |
| 14 (C) | 41.5 |
| 15 (CH2) | 26.4 |
| 16 (CH2) | 26.4 |
| 17 (C) | 40.6 |
| 18 (CH) | 46.8 |
| 19 (CH) | 87.9 |
| 20 (C) | 36.3 |
| 21 (CH2) | 32.7 |
| 22 (CH2) | 33.9 |
| 23 (CH3) | 27.9 |
| 24 (CH3) | 16.5 |
| 25 (CH3) | 15.7 |
| 26 (CH3) | 16.5 |
| 27 (CH3) | 13.5 |
| 28 (CH2) | 71.7 |
| 29 (CH3) | 24.5 |
| 30 (CH3) | 28.3 |
| 3a (C) | 170.9 |
| 3b (CH3) | 21.3 |
