Spektraris NMR
Agelasine J
Common Name: Agelasine J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H40N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)11-14-26(5)19(2)9-10-20-21(26)8-7-13-25(20,3)4/h12,16-17,19H,7-11,13-15H2,1-6H3,(H2,27,28,29)/q+1/b18-12+/t19-,26+/m1/s1
InChIKey: InChIKey=DEFHXOODJAASPT-WJTYHXLWSA-N
Formula: C26H40N5
Molecular Weight: 422.630479
Exact Mass: 422.328371
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Appenzeller, J., Mihci, G., Martin, M.T., Gallard, J.F., Menou, J.L., Boury-Esnalllt, N., Hooper, J., Petek, S., Chevalley, S., Valentin, A., Zaparucha, A., Al-Mourabit, A., Debitus, C. J Nat Prod (2008) 71, 1451-4
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Halimanes; 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) | 27.2 |
| 2 (CH2) | 21.2 |
| 3 (CH2) | 41.3 |
| 4 (C) | 35.6 |
| 5 (C) | 139.1 |
| 6 (CH2) | 26.6 |
| 7 (CH2) | 28.5 |
| 8 (CH) | 35.2 |
| 9 (C) | 42 |
| 10 (C) | 133.8 |
| 11 (CH2) | 35.6 |
| 12 (CH2) | 35.7 |
| 13 (C) | 150.3 |
| 14 (CH) | 115.4 |
| 15 (CH2) | 49 |
| 16 (CH3) | 17.3 |
| 17 (CH3) | 16.7 |
| 18 (CH3) | 29.8 |
| 19 (CH3) | 28.2 |
| 20 (CH3) | 21.7 |
| 2' (CH) | 157.3 |
| 4' (C) | 151.1 |
| 5' (C) | 111.3 |
| 6' (C) | 154.3 |
| 8' (CH) | 141.8 |
| 10' (CH3) | 32.1 |
