Spektraris NMR
12b,16b,22-trihydroxy-24-methyl-24-oxoscalaran-25-oxo methyl ester
Common Name: 12b,16b,22-trihydroxy-24-methyl-24-oxoscalaran-25-oxo methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H44O6/c1-15(29)21-16(30)12-18-25(4)11-8-17-24(2,3)9-7-10-27(17,14-28)19(25)13-20(31)26(18,5)22(21)23(32)33-6/h16-22,28,30-31H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21+,22+,25-,26+,27+/m0/s1
InChIKey: InChIKey=JYZLSPCCOKFGKS-JYDPOVPKSA-N
Formula: C27H44O6
Molecular Weight: 464.635692
Exact Mass: 464.313789
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chill, L., Rudi, A., Aknin, M., Loya, S., Hizi, A., Kashman, Y. Tetrahedron (2004) 60, 10619-26
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) | 34.2 |
| 2 (CH2) | 18.3 |
| 3 (CH2) | 41.6 |
| 4 (C) | 32.9 |
| 5 (CH) | 56.8 |
| 6 (CH2) | 17.9 |
| 7 (CH2) | 41.9 |
| 8 (C) | 37.5 |
| 9 (CH) | 58.6 |
| 10 (C) | 42.1 |
| 11 (CH2) | 29.9 |
| 12 (CH) | 79.3 |
| 13 (C) | 43.9 |
| 14 (CH) | 55.8 |
| 15 (CH2) | 30 |
| 16 (CH) | 72.9 |
| 17 (CH) | 55.7 |
| 18 (CH) | 55.4 |
| 19 (CH3) | 33.7 |
| 20 (CH3) | 21.7 |
| 21 (CH3) | 16.3 |
| 22 (CH2) | 62.1 |
| 23 (CH3) | 9.9 |
| 24 (C) | 215.3 |
| 25 (C) | 174.7 |
| 24a (CH3) | 33.3 |
| 25a (CH3) | 51.8 |
