Spektraris NMR
Myrrhasin
Common Name: Myrrhasin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-12-13-23-28(21,6)16-15-24-29(23,7)17-14-22-27(4,5)25(31)18-26(32)30(22,24)8/h10,13,20-22,24-26,31-32H,9,11-12,14-18H2,1-8H3/t20-,21-,22-,24-,25-,26+,28-,29-,30-/m0/s1
InChIKey: InChIKey=YTDWFQYMAFQRGV-BIMLBXDVSA-N
Formula: C30H50O2
Molecular Weight: 442.717924
Exact Mass: 442.381081
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shen, T., Wan, W.Z., Wang, X.N., Yuan, H.Q., Ji, M., Lou, H.X. Helv Chim Acta (2009) 92, 645-52
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Apotirucallanes; 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 (CH) | 78.4 |
| 2 (CH2) | 37.3 |
| 3 (CH) | 75.9 |
| 4 (C) | 38.8 |
| 5 (CH) | 53.5 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 41.4 |
| 8 (C) | 38.1 |
| 9 (CH) | 49.7 |
| 10 (C) | 43.4 |
| 11 (CH2) | 21 |
| 12 (CH2) | 34.5 |
| 13 (C) | 46.4 |
| 14 (C) | 165.4 |
| 15 (CH) | 117.7 |
| 16 (CH2) | 35 |
| 17 (CH) | 60.1 |
| 18 (CH3) | 18.9 |
| 19 (CH3) | 12 |
| 20 (CH) | 33.3 |
| 21 (CH3) | 18.5 |
| 22 (CH2) | 35.5 |
| 23 (CH2) | 24.9 |
| 24 (CH) | 125 |
| 25 (C) | 131 |
| 26 (CH3) | 17.7 |
| 27 (CH3) | 25.8 |
| 28 (CH3) | 27.8 |
| 29 (CH3) | 15 |
| 30 (CH3) | 27.9 |
