Spektraris NMR
Agelasine I
Common Name: Agelasine I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H39N5O/c1-17(11-14-31-16-30(6)24-22(31)23(27)28-15-29-24)9-12-25(4)18(2)10-13-26(5)19(3)20(32)7-8-21(25)26/h11,15,18,20-21,32H,3,7-10,12-14H2,1-2,4-6H3,(H2,27,28,29)/q+2/b17-11+/t18-,20+,21-,25+,26-/m0/s1
InChIKey: InChIKey=LYQKKYUPTHLWPR-SCPKEGHCSA-N
Formula: C26H40N5O1
Molecular Weight: 438.629884
Exact Mass: 438.323286
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Fu, X., Schmitz, F.J., Tanner, R.S., Kelly-Borges, M. J Nat Prod (1998) 61, 548-50
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 16.8 |
| 2 (CH2) | 30.5 |
| 3 (CH) | 71.2 |
| 4 (C) | 154.9 |
| 5 (C) | 38.1 |
| 6 (CH2) | 38.5 |
| 7 (CH2) | 26.9 |
| 8 (CH) | 37.7 |
| 9 (C) | 39.5 |
| 10 (CH) | 45.9 |
| 11 (CH2) | 35.7 |
| 12 (CH2) | 32.1 |
| 13 (C) | 146 |
| 14 (CH) | 114.8 |
| 15 (CH2) | 46.9 |
| 16 (CH3) | 16.6 |
| 17 (CH3) | 15.6 |
| 18 (CH2) | 110 |
| 19 (CH3) | 34.4 |
| 20 (CH3) | 18.7 |
| 2' (CH) | 155.2 |
| 4' (C) | 148.8 |
| 5' (C) | 109.1 |
| 6' (C) | 152.2 |
| 8' (C) | 140.9 |
| 10' (CH3) | 31.3 |
