Spektraris NMR
Benzyl 3b-hydroxyurs-12-en-28-oate
Common Name: Benzyl 3b-hydroxyurs-12-en-28-oate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H54O3/c1-24-15-20-37(32(39)40-23-26-11-9-8-10-12-26)22-21-35(6)27(31(37)25(24)2)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-13,24-25,28-31,38H,14-23H2,1-7H3/t24-,25+,28-,29+,30-,31-,34-,35+,36+,37-/m0/s1
InChIKey: InChIKey=FUFAPKOCRZYSHH-NGVJTKDKSA-N
Formula: C37H54O3
Molecular Weight: 546.824244
Exact Mass: 546.407296
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Weis, R., Seebacher, W. Magn Reson Chem (2002) 40, 455-7
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) | 38.61 |
| 2 (CH2) | 27.23 |
| 3 (CH) | 79.02 |
| 4 (C) | 38.73 |
| 5 (CH) | 55.2 |
| 6 (CH2) | 18.29 |
| 7 (CH2) | 33.02 |
| 8 (C) | 39.51 |
| 9 (CH) | 47.55 |
| 10 (C) | 36.94 |
| 11 (CH2) | 23.26 |
| 12 (CH) | 125.69 |
| 13 (C) | 138.08 |
| 14 (C) | 42.03 |
| 15 (CH2) | 27.95 |
| 16 (CH2) | 24.24 |
| 17 (C) | 48.11 |
| 18 (CH) | 52.88 |
| 19 (CH) | 39.09 |
| 20 (CH) | 38.83 |
| 21 (CH2) | 30.66 |
| 22 (CH2) | 36.62 |
| 23 (CH3) | 28.13 |
| 24 (CH3) | 15.61 |
| 25 (CH3) | 15.44 |
| 26 (CH3) | 16.99 |
| 27 (CH3) | 23.55 |
| 28 (C) | 177.27 |
| 29 (CH3) | 16.99 |
| 30 (CH3) | 21.17 |
| 28a (CH2) | 65.96 |
| 28b (C) | 136.36 |
| 28c (CH) | 127.92 |
| 28d (CH) | 128.13 |
| 28e (CH) | 128.38 |
| 28f (CH) | 128.13 |
| 28g (CH) | 127.92 |
