Spektraris NMR
9a-Acetoxy-miller-1(10)Z-enolide
Common Name: 9a-Acetoxy-miller-1(10)Z-enolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H24O8/c1-5-7-15(24)28-20-16-12(3)21(26)29-19(16)17(25)11(2)8-6-9-14(10-22)18(20)27-13(4)23/h5,7,9-10,16-20,25H,2-3,6,8H2,1,4H3/b7-5+,14-9-/t16-,17+,18+,19-,20-/m0/s1
InChIKey: InChIKey=SOBUHLVUZYAVNP-NVYOTGKVSA-N
Formula: C21H24O8
Molecular Weight: 404.411271
Exact Mass: 404.147118
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Castro, V., Rungeler, P., Murillo, R., Hernandez, E., Mora, G., Pahl, H.L., Merfort, I. Phytochemistry (2000) 53, 257-63
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Germacranes; 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) | 157.8 |
| 2 (CH2) | 27.5 |
| 3 (CH2) | 29.5 |
| 4 (C) | 143.6 |
| 5 (CH) | 80.4 |
| 6 (CH) | 80.5 |
| 7 (CH) | 41.3 |
| 8 (CH) | 74.4 |
| 9 (CH) | 69 |
| 10 (C) | 137.4 |
| 11 (C) | 133.7 |
| 12 (C) | 168.5 |
| 13 (CH2) | 126.7 |
| 14 (CH) | 191.9 |
| 15 (CH2) | 121.6 |
| 8a (C) | 165.7 |
| 8b (CH) | 135.2 |
| 8c (CH) | 127 |
| 8d (CH3) | 18.6 |
| 9a (C) | 170.4 |
| 9b (CH3) | 21 |
