Spektraris NMR
Simaroubin E
Common Name: Simaroubin E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H30O3/c1-18(2)15-12-16(23)20(4)14(19(15,3)10-7-17(24)25-18)6-11-21-8-5-9-22(20,21)13-21/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3/t14-,15+,19-,20+,21-,22-/m1/s1
InChIKey: InChIKey=UQTDTFGCPOVWBK-CSXWMVMESA-N
Formula: C22H30O3
Molecular Weight: 342.472627
Exact Mass: 342.219495
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Grosvenor, S.N., Mascoll, K., McLean, S., Reynolds, W.F., Tinto, W.F. J Nat Prod (2006) 69, 1315-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloapotirucallanes; 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) | 157.3 |
| 2 (CH) | 121.9 |
| 3 (C) | 167.3 |
| 4 (C) | 84.2 |
| 5 (CH) | 56 |
| 6 (CH2) | 39.1 |
| 7 (C) | 212.5 |
| 8 (C) | 49.9 |
| 9 (CH) | 48.7 |
| 10 (C) | 43.1 |
| 11 (CH2) | 19.8 |
| 12 (CH2) | 27.5 |
| 13 (C) | 44.8 |
| 14 (C) | 36.2 |
| 15 (CH2) | 29.3 |
| 16 (CH2) | 28 |
| 17 (CH2) | 29.7 |
| 18 (CH2) | 15.1 |
| 19 (CH3) | 15.6 |
| 28 (CH3) | 32.1 |
| 29 (CH3) | 26.8 |
| 30 (CH3) | 19.4 |
