Spektraris NMR
Deoxoscalarin-3-one
Common Name: Deoxoscalarin-3-one
Synonyms: Deoxoscalarin-3-one
CAS Registry Number:
InChI: InChI=1S/C27H40O5/c1-15(28)32-21-13-19-25(4)12-10-20(29)24(2,3)17(25)9-11-26(19,5)18-8-7-16-14-31-23(30)22(16)27(18,21)6/h7,17-19,21-23,30H,8-14H2,1-6H3/t17-,18-,19+,21-,22+,23+,25-,26-,27+/m0/s1
InChIKey: InChIKey=PJFYESSBDHDABR-KFECHNPESA-N
Formula: C27H40O5
Molecular Weight: 444.604524
Exact Mass: 444.287574
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Miyamoto, T., Sakamoto, K., Amano, H., Arakawa, Y., Nagarekawa, Y., Komori, T., Higuchi, R., Sasaki, T. Tetrahedron (1999) 55, 9133-42
Species:
Notes: Family : Terpenoids, Type : Sesterterpenoids, Group : Scalaranes; 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) | 39 |
| 2 (CH2) | 33 |
| 3 (C) | 217.7 |
| 4 (C) | 47.3 |
| 5 (CH) | 53.5 |
| 6 (CH2) | 19 |
| 7 (CH2) | 40.5 |
| 8 (C) | 37.1 |
| 9 (CH) | 53.5 |
| 10 (C) | 37.6 |
| 11 (CH2) | 23 |
| 12 (CH) | 74.6 |
| 13 (C) | 37.1 |
| 14 (CH) | 50.1 |
| 15 (CH2) | 23.2 |
| 16 (CH) | 115.5 |
| 17 (C) | 136.6 |
| 18 (CH) | 53.5 |
| 19 (CH3) | 26.6 |
| 20 (CH3) | 20.8 |
| 21 (CH3) | 15.5 |
| 22 (CH3) | 16.2 |
| 23 (CH3) | 14.8 |
| 24 (CH2) | 68.9 |
| 25 (CH) | 98.5 |
| 12a (C) | 21.4 |
| 12b (CH3) | 170.8 |
