Spektraris NMR
3-O-Acetyl-2-epibotcinolide
Common Name: 3-O-Acetyl-2-epibotcinolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H36O9/c1-7-8-9-16(24)10-11-17(25)31-18-12(2)19(26)22(6,28)20(30-15(5)23)13(3)21(27)29-14(18)4/h10-14,16,18-20,24,26,28H,7-9H2,1-6H3/b11-10+/t12-,13-,14+,16?,18+,19+,20-,22-/m1/s1
InChIKey: InChIKey=GCTUDEYVOWVAEW-SJIMHYTNSA-N
Formula: C22H36O9
Molecular Weight: 444.516701
Exact Mass: 444.235933
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Collado, I.G., Aleu, J., Hernandez-Galan, R., Duran-Patron, R., Curr Org Chem (2000) 4, 1261-86
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Botryanes; 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 (C) | 173.8 |
| 2 (CH) | 37.3 |
| 3 (CH) | 74.2 |
| 4 (C) | 75.2 |
| 5 (CH) | 78.5 |
| 6 (CH) | 35.4 |
| 7 (CH) | 76 |
| 8 (CH) | 68.4 |
| 9 (C) | 165.9 |
| 10 (CH) | 119 |
| 11 (CH) | 151.8 |
| 12 (CH) | 71.1 |
| 13 (CH2) | 36.3 |
| 14 (CH2) | 27.3 |
| 15 (CH2) | 22.5 |
| 16 (CH3) | 13.9 |
| 17 (CH3) | 10.2 |
| 18 (CH3) | 11.9 |
| 19 (CH3) | 13.7 |
| 20 (CH3) | 18.2 |
| 3a (C) | 170.1 |
| 3b (CH3) | 20.6 |
