Spektraris NMR
Methyl spiritone
Common Name: Methyl spiritone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H52O5/c1-25(2)17-19-30(28(7)8)23-38-24-31(20-18-26(3)4)37(9,10)39(36(38)42,22-21-27(5)6)35(44-43-11)32(34(38)41)33(40)29-15-13-12-14-16-29/h12-18,21,30-31H,7,19-20,22-24H2,1-6,8-11H3/t30?,31-,38+,39-/m1/s1
InChIKey: InChIKey=GXZGNCIFBJMJRX-DEQYIAMKSA-N
Formula: C39H52O5
Molecular Weight: 600.828644
Exact Mass: 600.381475
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Porto, A.L., Machado, S.M., de Oliveira, C.M., Bittrich, V., Amaral, M.C., Marsaioli, A.J. Phytochemistry (2000) 55, 755-68
Species:
Notes: Family : Aromatics, Type : Benzophenones; 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 (C) | 123.3 |
| 2 (C) | 173 |
| 3 (C) | 65.8 |
| 4 (C) | 208.8 |
| 5 (C) | 62.2 |
| 6 (C) | 45.3 |
| 1' (C) | 138.3 |
| 2' (CH) | 129.6 |
| 3' (CH) | 128.7 |
| 4' (CH) | 133.6 |
| 5' (CH) | 128.7 |
| 6' (CH) | 129.6 |
| 7' (C) | 195.7 |
| 1'' (C) | 47.1 |
| 2'' (CH) | 41.3 |
| 3'' (CH2) | 45.3 |
| 4'' (CH3) | 15.8 |
| 5'' (CH3) | 24.1 |
| 1''' (CH2) | 24.5 |
| 2''' (CH) | 120.8 |
| 3''' (C) | 133.8 |
| 4''' (CH3) | 25.5 |
| 5''' (CH3) | 17.8 |
| 1'''' (CH2) | 35.7 |
| 2'''' (CH) | 43.1 |
| 3'''' (CH2) | 32.2 |
| 4'''' (CH) | 123.3 |
| 5'''' (C) | 133.5 |
| 6'''' (CH3) | 25.8 |
| 7'''' (CH3) | 17.9 |
| 8'''' (C) | 148.7 |
| 9'''' (CH2) | 113 |
| 10'''' (CH3) | 17.4 |
| 1''''' (CH2) | 28.4 |
| 2''''' (CH) | 122.7 |
| 3''''' (C) | 131.7 |
| 4''''' (CH3) | 25.6 |
| 5''''' (CH3) | 17.7 |
| 2b (CH3) | 60.3 |
