Spektraris NMR
Scalarolbutenolide
Common Name: Scalarolbutenolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H40O5/c1-15(28)31-17-13-20-26(5)11-8-18-24(2,3)9-7-10-25(18,4)19(26)14-21(29)27(20,6)23-16(17)12-22(30)32-23/h12,17-21,23,29H,7-11,13-14H2,1-6H3/t17-,18+,19-,20+,21-,23+,25+,26-,27-/m1/s1
InChIKey: InChIKey=NUXDYAGOJZSDBF-QGSFHRMASA-N
Formula: C27H40O5
Molecular Weight: 444.604524
Exact Mass: 444.287574
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) | 40 |
| 2 (CH2) | 18.2 |
| 3 (CH2) | 42 |
| 4 (C) | 33.3 |
| 5 (CH) | 56.6 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 42 |
| 8 (C) | 37.3 |
| 9 (CH) | 58.1 |
| 10 (C) | 37.6 |
| 11 (CH2) | 25.3 |
| 12 (CH) | 80.7 |
| 13 (C) | 47.5 |
| 14 (CH) | 47.8 |
| 15 (CH2) | 26.9 |
| 16 (CH) | 65.9 |
| 17 (C) | 162.8 |
| 18 (CH) | 89.5 |
| 19 (C) | 169.2 |
| 20 (CH) | 116.8 |
| 21 (CH3) | 33.3 |
| 22 (CH3) | 21.3 |
| 23 (CH3) | 16.4 |
| 24 (CH3) | 17.1 |
| 25 (CH3) | 6.5 |
| 16a (C) | 170.4 |
| 16b (CH3) | 21.1 |
