Spektraris NMR
Brein
Common Name: Brein
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21+,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1
InChIKey: InChIKey=VJFLMYRRJUWADI-HCHYAELYSA-N
Formula: C30H50O2
Molecular Weight: 442.717924
Exact Mass: 442.381081
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Tamai M., Watanabe N., Someya M., Kondoh H., Omura S., Ling Z.P., Chang R., Ming C.W. Planta Med (1989) 55, 44
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) | 38.7 |
| 2 (CH2) | 27.2 |
| 3 (CH) | 78.9 |
| 4 (C) | 38.7 |
| 5 (CH) | 55.2 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 32.9 |
| 8 (C) | 40 |
| 9 (CH) | 46.9 |
| 10 (C) | 36.8 |
| 11 (CH2) | 23.3 |
| 12 (CH) | 125.1 |
| 13 (C) | 137.9 |
| 14 (C) | 44 |
| 15 (CH2) | 35.9 |
| 16 (CH) | 67 |
| 17 (C) | 38.5 |
| 18 (CH) | 60.7 |
| 19 (CH) | 39.5 |
| 20 (CH) | 39.5 |
| 21 (CH2) | 30.5 |
| 22 (CH2) | 35.2 |
| 23 (CH3) | 28.1 |
| 24 (CH3) | 15.6 |
| 25 (CH3) | 15.7 |
| 26 (CH3) | 16.8 |
| 27 (CH3) | 24.5 |
| 28 (CH3) | 21.9 |
| 29 (CH3) | 17.6 |
| 30 (CH3) | 21.3 |
