Spektraris NMR
Agallochin I
Common Name: Agallochin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C19H28O3/c1-12-15-13(20)9-17-6-5-16(2,10-17)4-3-14(17)18(15)7-8-19(12,21)22-11-18/h5-6,12-15,20-21H,3-4,7-11H2,1-2H3/t12-,13+,14+,15-,16?,17+,18+,19-/m1/s1
InChIKey: InChIKey=GQIQHIKIDCFTCU-YCJKTMTJSA-N
Formula: C19H28O3
Molecular Weight: 304.424538
Exact Mass: 304.203845
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Anjaneyulu, A.S., Rao, V.L., Sreedhar, K. J Nat Prod (2002) 65, 382-5
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Beyeranes; 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) | 31.2 |
| 2 (CH2) | 26.9 |
| 3 (C) | 98.3 |
| 4 (CH) | 41.5 |
| 5 (CH) | 56.9 |
| 6 (CH) | 69.5 |
| 7 (CH2) | 44.7 |
| 8 (C) | 49.4 |
| 9 (CH) | 44.5 |
| 10 (C) | 36.3 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 31.9 |
| 13 (C) | 43.7 |
| 14 (CH2) | 60.4 |
| 15 (CH) | 133.3 |
| 16 (CH) | 137.9 |
| 17 (CH3) | 24.4 |
| 19 (CH3) | 19.3 |
| 20 (CH2) | 68.5 |
