Spektraris NMR
1B,2B,5A,8B,11-Pentaacetoxy-4A-hydroxy-3A(20-methylbutanoyl)-15-nicotinoyl-7-oxo-dihydroagarofuran
Common Name: 1B,2B,5A,8B,11-Pentaacetoxy-4A-hydroxy-3A(20-methylbutanoyl)-15-nicotinoyl-7-oxo-dihydroagarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H45NO17/c1-10-17(2)31(44)53-29-26(49-19(4)39)30(52-22(7)42)35(16-47-18(3)38)28(51-21(6)41)25(43)24-27(50-20(5)40)36(35,34(29,9)46)54-33(24,8)15-48-32(45)23-12-11-13-37-14-23/h11-14,17,24,26-30,46H,10,15-16H2,1-9H3/t17?,24-,26+,27-,28-,29+,30+,33+,34+,35-,36+/m1/s1
InChIKey: InChIKey=VZNBBVMTJYKZLE-MZTYBCHISA-N
Formula: C36H45N1O17
Molecular Weight: 763.740453
Exact Mass: 763.268749
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) | 71.6 |
| 2 (CH) | 68.4 |
| 3 (CH) | 75.2 |
| 4 (C) | 69.5 |
| 5 (CH) | 73.9 |
| 6 (CH) | 61.9 |
| 7 (C) | 196.4 |
| 8 (CH) | 77.4 |
| 9 (C) | 52.2 |
| 10 (C) | 94.5 |
| 11 (CH2) | 60.4 |
| 12 (CH3) | 23.8 |
| 13 (C) | 85.8 |
| 14 (CH3) | 19.2 |
| 15 (CH2) | 70.1 |
| 1a (C) | 169.2 |
| 1b (CH3) | 20.5 |
| 2a (C) | 168.5 |
| 2b (CH3) | 21 |
| 3a (C) | 174.8 |
| 3b (CH) | 41 |
| 3c (CH2) | 25.9 |
| 3d (CH3) | 11.5 |
| 3e (CH3) | 16.4 |
| 5a (C) | 21.3 |
| 5b (CH3) | 169.5 |
| 8a (C) | 20.2 |
| 8b (CH3) | 169.4 |
| 11a (C) | 20.5 |
| 11b (CH3) | 169.8 |
| 15a (C) | 165 |
| 15b (C) | 125.4 |
| 15c (CH) | 137.2 |
| 15d (CH) | 123.7 |
| 15e (CH) | 154 |
| 15f (CH) | 150.8 |
