Spektraris NMR
1α, 2α, 6β, 8β-tetraacetoxy-9α-benzoyloxy-13-nicotinoyloxy-4β-hydroxy-β-dihydroagarofurano
Common Name: 1α, 2α, 6β, 8β-tetraacetoxy-9α-benzoyloxy-13-nicotinoyloxy-4β-hydroxy-β-dihydroagarofurano
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H41NO14/c1-19(38)46-25-16-34(7,44)36-29(49-22(4)41)26(33(5,6)51-36)27(47-20(2)39)30(50-32(43)23-12-9-8-10-13-23)35(36,28(25)48-21(3)40)18-45-31(42)24-14-11-15-37-17-24/h8-15,17,25-30,44H,16,18H2,1-7H3/t25-,26+,27-,28-,29+,30+,34-,35-,36-/m0/s1
InChIKey: InChIKey=KVWURIWHXFIIMM-XCQCIRTOSA-N
Formula: C36H41N1O14
Molecular Weight: 711.710475
Exact Mass: 711.252705
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Zhiqing, J., Qidong, Z., Baojun, S., Shaopeng, W., Mingan, W., Wenjun, W. Nat Prod Res (2009) 23, 470-8
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) | 75.17 |
| 2 (CH) | 67.74 |
| 3 (CH2) | 41.98 |
| 4 (C) | 69.6 |
| 5 (C) | 91.9 |
| 6 (CH) | 75.72 |
| 7 (CH) | 51.79 |
| 8 (CH) | 73.72 |
| 9 (CH) | 75.44 |
| 10 (C) | 52.22 |
| 11 (C) | 84.47 |
| 12 (CH3) | 25.66 |
| 13 (CH3) | 29.59 |
| 14 (CH2) | 62.71 |
| 15 (CH3) | 25.02 |
| 1a (C) | 169.42 |
| 1b (CH3) | 20.52 |
| 2a (C) | 169.49 |
| 2b (CH3) | 20.62 |
| 6a (C) | 169.71 |
| 6b (CH3) | 21.12 |
| 8a (C) | 169.71 |
| 8b (CH3) | 21.32 |
| 9a (C) | 165.53 |
| 9b (C) | 129.48 |
| 9c (CH) | 129.09 |
| 9d (CH) | 128.67 |
| 9e (CH) | 133.5 |
| 9f (CH) | 128.67 |
| 9g (CH) | 129.09 |
| 14a (C) | 165.26 |
| 14b (C) | 125.37 |
| 14c (CH) | 151.3 |
| 14d (CH) | 154.04 |
| 14e (CH) | 123.75 |
| 14f (CH) | 137.18 |
