Spektraris NMR
1B,2B,5A,11-Tetraacetoxy-8A-benzoyl-4A-hydroxy-7B-nicotinoyl-dihydroagarofuran
Common Name: 1B,2B,5A,11-Tetraacetoxy-8A-benzoyl-4A-hydroxy-7B-nicotinoyl-dihydroagarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H41NO14/c1-19(38)45-18-35-28(47-21(3)40)25(46-20(2)39)16-34(7,44)36(35)29(48-22(4)41)26(33(5,6)51-36)27(49-32(43)24-14-11-15-37-17-24)30(35)50-31(42)23-12-9-8-10-13-23/h8-15,17,25-30,44H,16,18H2,1-7H3/t25-,26+,27+,28-,29+,30-,34-,35-,36-/m0/s1
InChIKey: InChIKey=XEBVXBYLWUNWIT-HCXGDASUSA-N
Formula: C36H41N1O14
Molecular Weight: 711.710475
Exact Mass: 711.252705
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) | 70.8 |
| 2 (CH) | 67.8 |
| 3 (CH2) | 42 |
| 4 (C) | 70 |
| 5 (CH) | 75.4 |
| 6 (CH) | 53.7 |
| 7 (CH) | 77.8 |
| 8 (CH) | 72.7 |
| 9 (C) | 54.6 |
| 10 (C) | 91.5 |
| 11 (CH2) | 65.9 |
| 12 (CH3) | 24.3 |
| 13 (C) | 83.3 |
| 14 (CH3) | 25.8 |
| 15 (CH3) | 29.5 |
| 1a (C) | 169.3 |
| 1b (CH3) | 20.3 |
| 2a (C) | 169.9 |
| 2b (CH3) | 21.5 |
| 5a (C) | 169.8 |
| 5b (CH3) | 21.1 |
| 7a (C) | 164.2 |
| 7b (C) | 125.8 |
| 7c (CH) | 137.4 |
| 7d (CH) | 123.4 |
| 7e (CH) | 154 |
| 7f (CH) | 151.4 |
| 8a (C) | 164.4 |
| 8b (C) | 130.3 |
| 8c (CH) | 128.6 |
| 8d (CH) | 128.4 |
| 8e (CH) | 134 |
| 8f (CH) | 128.4 |
| 8g (CH) | 128.6 |
| 11a (C) | 21.2 |
| 11b (CH3) | 170.5 |
