Spektraris NMR
methyl ursoxylate
Common Name: methyl ursoxylate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H50O4/c1-20-11-14-30(26(33)34-7)16-15-28(5)22(25(30)21(20)2)9-10-24-29(28,6)13-12-23-27(3,4)32(35-8)18-17-31(23,24)19-36-32/h9,20-21,23-25H,10-19H2,1-8H3/t20-,21+,23+,24+,25+,28-,29-,30+,31-,32-/m1/s1
InChIKey: InChIKey=WUGXYWHSXSFWRW-ARUKVAMGSA-N
Formula: C32H50O4
Molecular Weight: 498.738206
Exact Mass: 498.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Begum, S., Wahab, A., Siddiqui, B.S. Helv Chim Acta (2002) 85, 2335-41
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 35.1 |
| 2 (CH2) | 27.7 |
| 3 (C) | 100.4 |
| 4 (C) | 38.3 |
| 5 (CH) | 50.9 |
| 6 (CH2) | 19.6 |
| 7 (CH2) | 31.4 |
| 8 (C) | 40.7 |
| 9 (CH) | 41.8 |
| 10 (C) | 34.7 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 125.9 |
| 13 (C) | 138.2 |
| 14 (C) | 41.9 |
| 15 (CH2) | 29.7 |
| 16 (CH2) | 24.2 |
| 17 (C) | 48.2 |
| 18 (CH) | 53.2 |
| 19 (CH) | 39.1 |
| 20 (CH) | 38.8 |
| 21 (CH2) | 30.7 |
| 22 (CH2) | 36.6 |
| 23 (CH3) | 27.3 |
| 24 (CH3) | 17.1 |
| 25 (CH2) | 67.8 |
| 26 (CH3) | 18.4 |
| 27 (CH3) | 23.2 |
| 28 (C) | 179.1 |
| 29 (CH3) | 16.9 |
| 30 (CH3) | 21.1 |
| 3a (CH3) | 49.3 |
| 28a (CH3) | 51.5 |
