Spektraris NMR
(+)-Agelasine C
Common Name: (+)-Agelasine C
Synonyms: (+)-Agelasine C
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/h8,12,16-17,19-20H,7,9-11,13-15H2,1-6H3,(H2,27,28,29)/q+1/b18-12+/t19-,20+,26+/m1/s1
InChIKey: InChIKey=AGTCBVBMJBPVIF-XYJGDQDWSA-N
Formula: C26H40N5
Molecular Weight: 422.630479
Exact Mass: 422.328371
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Marcos, I.S., Garcia, N., Sexmero, M.J., Basabe, P., Diez, D., Urones, J.G. Tetrahedron (2005) 61, 11672-8
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 (CH) | 121.4 |
| 2 (CH2) | 24.8 |
| 3 (CH2) | 34.3 |
| 4 (C) | 32.4 |
| 5 (CH) | 44.9 |
| 6 (CH2) | 24.1 |
| 7 (CH2) | 30.2 |
| 8 (CH) | 40.6 |
| 9 (C) | 44.1 |
| 10 (C) | 142.7 |
| 11 (CH2) | 38.4 |
| 12 (CH2) | 35.7 |
| 13 (C) | 150.1 |
| 14 (CH) | 115.2 |
| 15 (CH2) | 48.9 |
| 16 (CH3) | 17.1 |
| 17 (CH3) | 16 |
| 18 (CH3) | 26.4 |
| 19 (CH3) | 28.8 |
| 20 (CH3) | 22.8 |
| 2' (CH) | 157.2 |
| 4' (C) | 150.9 |
| 5' (C) | 109.4 |
| 6' (C) | 153.7 |
| 8' (CH) | 142.2 |
| 9'a (CH3) | 32 |
