Spektraris NMR
CHEMBL476712
Common Name: CHEMBL476712
Synonyms: CHEMBL476712
CAS Registry Number:
InChI: InChI=1S/C27H40O4/c1-16(28)31-18-14-21-26(5)12-8-19-24(2,3)10-7-11-25(19,4)20(26)15-22(29)27(21,6)23-17(18)9-13-30-23/h9,13,18-22,29H,7-8,10-12,14-15H2,1-6H3/t18-,19+,20-,21+,22-,25+,26-,27-/m1/s1
InChIKey: InChIKey=LSYWMMZYLYAJTO-IDKZBBNMSA-N
Formula: C27H40O4
Molecular Weight: 428.605119
Exact Mass: 428.29266
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rueda, A., Zubia, E., Ortega, M.J., Carballo, J.L., Salva, J. J Nat Prod (1998) 61, 258-61
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) | 39.9 |
| 2 (CH2) | 18.2 |
| 3 (CH2) | 41.4 |
| 4 (C) | 33.4 |
| 5 (CH) | 58.9 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 42.2 |
| 8 (C) | 36.9 |
| 9 (CH) | 56.8 |
| 10 (C) | 37.6 |
| 11 (CH2) | 25.3 |
| 12 (CH) | 77.1 |
| 13 (C) | 42.7 |
| 14 (CH) | 50.1 |
| 15 (CH2) | 24.9 |
| 16 (CH) | 65.7 |
| 17 (C) | 114.3 |
| 18 (C) | 162.6 |
| 19 (CH) | 141.2 |
| 20 (CH) | 110.1 |
| 21 (CH3) | 33.3 |
| 22 (CH3) | 21.3 |
| 23 (CH3) | 16.2 |
| 24 (CH3) | 17.6 |
| 25 (CH3) | 15.4 |
| 16a (C) | 170.8 |
| 16b (CH3) | 21.4 |
