Spektraris NMR
Rosacea acid B
Common Name: Rosacea acid B
Synonyms: Rosacea acid B
CAS Registry Number:
InChI: InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-15-16-30(7)24-13-11-22-23(12-14-25(31)27(22,3)4)28(24,5)17-18-29(21,30)6/h10-11,19,21,23-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23-,24-,25-,28+,29-,30+/m1/s1
InChIKey: InChIKey=JMOPTHLWCJXLBX-IJAJUTMCSA-N
Formula: C30H48O3
Molecular Weight: 456.701448
Exact Mass: 456.360345
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Tan, J.W., Dong, Z.J., Liu, J.K. Helv Chim Acta (2000) 83, 3191-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cucurbitanes; 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) | 20.1 |
| 2 (CH2) | 30.5 |
| 3 (CH) | 77.4 |
| 4 (C) | 42 |
| 5 (C) | 143.8 |
| 6 (CH) | 119.1 |
| 7 (CH2) | 24.4 |
| 8 (CH) | 43.6 |
| 9 (C) | 34.7 |
| 10 (CH) | 35.9 |
| 11 (CH2) | 32.3 |
| 12 (CH2) | 34.9 |
| 13 (C) | 46.4 |
| 14 (C) | 49.2 |
| 15 (CH2) | 31 |
| 16 (CH2) | 27.9 |
| 17 (CH) | 50.6 |
| 18 (CH3) | 15.4 |
| 19 (CH3) | 28 |
| 20 (CH) | 35.8 |
| 21 (CH3) | 18 |
| 22 (CH2) | 34.8 |
| 23 (CH2) | 25.9 |
| 24 (CH) | 145.6 |
| 25 (C) | 126.5 |
| 26 (C) | 172.6 |
| 27 (CH3) | 12 |
| 28 (CH3) | 24.4 |
| 29 (CH3) | 20 |
| 30 (CH3) | 18.5 |
