Spektraris NMR
Agallochaol J
Common Name: Agallochaol J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H30O3/c1-13(2)16-5-9-20-8-4-14(15(11-20)12-21)10-17(20)19(16,3)7-6-18(22)23/h11,14,16-17,21H,1,4-10,12H2,2-3H3,(H,22,23)/t14-,16+,17-,19+,20+/m0/s1
InChIKey: InChIKey=NCWHRVFLXKWJCW-DCFGKBGTSA-N
Formula: C20H30O3
Molecular Weight: 318.451155
Exact Mass: 318.219495
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Wang, J.D., Li, Z.Y., Xiang, W.S., Guo, Y.W. Helv Chim Acta (2006) 89, 1367-72
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Atisanes; 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) | 34.4 |
| 2 (CH2) | 28 |
| 3 (C) | 178.8 |
| 4 (C) | 147.3 |
| 5 (CH) | 51 |
| 6 (CH2) | 26.8 |
| 7 (CH2) | 36.3 |
| 8 (C) | 37.2 |
| 9 (CH) | 44.7 |
| 10 (C) | 39.3 |
| 11 (CH2) | 24.8 |
| 12 (CH) | 31.9 |
| 13 (CH2) | 28.4 |
| 14 (CH2) | 27.7 |
| 15 (CH) | 136.3 |
| 16 (C) | 143.8 |
| 17 (CH2) | 64.1 |
| 18 (CH3) | 23.4 |
| 19 (CH2) | 113.5 |
| 20 (CH3) | 17.8 |
