Spektraris NMR
Bakkenolide-Ia
Common Name: Bakkenolide-Ia
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C25H34O6/c1-8-15(4)22(27)30-18-10-9-16(5)24(7)13-25(17(6)12-29-23(25)28)21(20(18)24)31-19(26)11-14(2)3/h8,11,16,18,20-21H,6,9-10,12-13H2,1-5,7H3/b15-8-/t16-,18-,20+,21+,24+,25+/m0/s1
InChIKey: InChIKey=LMSFZZLHPJJGMX-MIFJXOKWSA-N
Formula: C25H34O6
Molecular Weight: 430.534813
Exact Mass: 430.235539
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wang, Y.L., Li, R.P., Guo, M.L., Zhang, G., Zhang, N., Ma, Y.L. Planta Med (2009) 75, 230-5
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Bakkanes; 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 (CH) | 70.8 |
| 2 (CH2) | 27.2 |
| 3 (CH2) | 30 |
| 4 (CH) | 35.7 |
| 5 (C) | 43.7 |
| 6 (CH2) | 46.1 |
| 7 (C) | 55.8 |
| 8 (C) | 178.2 |
| 9 (CH) | 80.5 |
| 10 (CH) | 52 |
| 11 (C) | 148.6 |
| 12 (CH2) | 71 |
| 13 (CH2) | 108.2 |
| 14 (CH3) | 15.9 |
| 15 (CH3) | 20 |
| 1a (C) | 167.6 |
| 1b (C) | 128.6 |
| 1c (CH) | 137.1 |
| 1d (CH3) | 27.7 |
| 1e (CH3) | 20.6 |
| 9a (C) | 165.6 |
| 9b (CH) | 116.1 |
| 9c (C) | 158.5 |
| 9d (CH3) | 27.7 |
| 9e (CH3) | 20.7 |
