Spektraris NMR
5A-Benzoyl-4A-hydroxy-1B,8A-dinicotinoyl-dihydroagarofuran
Common Name: 5A-Benzoyl-4A-hydroxy-1B,8A-dinicotinoyl-dihydroagarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H36N2O8/c1-31(2)24-18-26(42-30(39)23-13-9-17-36-20-23)33(4)25(41-29(38)22-12-8-16-35-19-22)14-15-32(3,40)34(33,44-31)27(24)43-28(37)21-10-6-5-7-11-21/h5-13,16-17,19-20,24-27,40H,14-15,18H2,1-4H3/t24-,25+,26+,27-,32+,33+,34+/m1/s1
InChIKey: InChIKey=HQQYEJRHKSTVGF-HOAUSIGRSA-N
Formula: C34H36N2O8
Molecular Weight: 600.659613
Exact Mass: 600.247166
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Duan H.Q., Takaishi Y., Jia Y.F., Li D. Phytochemistry (2001) 56, 341-6
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Agarofurans; 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) | 74.1 |
| 2 (CH2) | 23.6 |
| 3 (CH2) | 39 |
| 4 (C) | 70.8 |
| 5 (CH) | 80.9 |
| 6 (CH) | 49.1 |
| 7 (CH2) | 32.1 |
| 8 (CH) | 73.2 |
| 9 (C) | 51.9 |
| 10 (C) | 91.7 |
| 11 (CH3) | 20.1 |
| 12 (CH3) | 24.1 |
| 13 (C) | 84.7 |
| 14 (CH3) | 25.9 |
| 15 (CH3) | 29.8 |
| 1a (C) | 164.3 |
| 1b (C) | 125.9 |
| 1c (CH) | 136.5 |
| 1d (CH) | 123 |
| 1e (CH) | 153.3 |
| 1f (CH) | 150.5 |
| 5a (C) | 165 |
| 5b (C) | 129.9 |
| 5c (CH) | 129.2 |
| 5d (CH) | 128.3 |
| 5e (CH) | 133.3 |
| 5f (CH) | 128.3 |
| 5g (CH) | 129.2 |
| 8a (C) | 165.3 |
| 8b (C) | 125.9 |
| 8c (CH) | 137.7 |
| 8d (CH) | 123.6 |
| 8e (CH) | 153.9 |
| 8f (CH) | 151.7 |
