Spektraris NMR
deoxoscalarin 3
Common Name: deoxoscalarin 3
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,25-,26-,27+/m0/s1
InChIKey: InChIKey=IDZDIJBVDDHIIM-XJYMFQQYSA-N
Formula: C27H42O4
Molecular Weight: 430.621001
Exact Mass: 430.30831
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) | 39.7 |
| 2 (CH2) | 18.1 |
| 3 (CH2) | 41.5 |
| 4 (C) | 33.3 |
| 5 (CH) | 56.5 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 42.1 |
| 8 (C) | 36.9 |
| 9 (CH) | 52.6 |
| 10 (C) | 37.8 |
| 11 (CH2) | 22.9 |
| 12 (CH) | 74.9 |
| 13 (C) | 36.9 |
| 14 (CH) | 50.3 |
| 15 (CH2) | 22.7 |
| 16 (CH) | 115.7 |
| 17 (C) | 136.5 |
| 18 (CH) | 53.5 |
| 19 (CH3) | 33.3 |
| 20 (CH3) | 21.5 |
| 21 (CH3) | 15.9 |
| 22 (CH3) | 16.3 |
| 23 (CH3) | 14.8 |
| 24 (CH2) | 69 |
| 25 (CH) | 98.6 |
| 12a (C) | 170.8 |
| 12b (CH3) | 21.4 |
