Spektraris NMR
1α,2α-Diacetoxy-6β,9β,15-tris(benzoyloxy)-β-dihydroagarofuran
Common Name: 1α,2α-Diacetoxy-6β,9β,15-tris(benzoyloxy)-β-dihydroagarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H42O11/c1-24-21-31(47-25(2)41)34(48-26(3)42)39(23-46-35(43)27-15-9-6-10-16-27)32(49-36(44)28-17-11-7-12-18-28)22-30-33(40(24,39)51-38(30,4)5)50-37(45)29-19-13-8-14-20-29/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1
InChIKey: InChIKey=KPSZHLRCVCNGHG-NPIRVHPYSA-N
Formula: C40H42O11
Molecular Weight: 698.756402
Exact Mass: 698.272712
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chou, T.H., Chen, I.S., Peng, C.F., Sung, P.J., Chen, J.J. Chem Biodivers (2008) 5, 1412-8
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) | 71.7 |
| 2 (CH) | 69.9 |
| 3 (CH2) | 30.9 |
| 4 (CH) | 33.7 |
| 5 (C) | 89.4 |
| 6 (CH) | 79.4 |
| 7 (CH) | 48.8 |
| 8 (CH2) | 34.7 |
| 9 (CH) | 69.2 |
| 10 (C) | 53.7 |
| 11 (C) | 82.8 |
| 12 (CH3) | 26 |
| 13 (CH3) | 30.6 |
| 14 (CH2) | 66 |
| 15 (CH3) | 18.1 |
| 1a (C) | 169.5 |
| 1b (CH3) | 20.4 |
| 2a (C) | 170 |
| 2b (CH3) | 21.4 |
| 6a (C) | 165.4 |
| 6b (C) | 129.7 |
| 6c (CH) | 129.6 |
| 6d (CH) | 128.8 |
| 6e (CH) | 133.4 |
| 6f (CH) | 128.8 |
| 6g (CH) | 129.6 |
| 9a (C) | 165.2 |
| 9b (C) | 129.9 |
| 9c (CH) | 130.1 |
| 9d (CH) | 128.3 |
| 9e (CH) | 133.5 |
| 9f (CH) | 128.3 |
| 9g (CH) | 130.1 |
| 15a (C) | 166.8 |
| 15b (C) | 129.1 |
| 15c (CH) | 130 |
| 15d (CH) | 128.7 |
| 15e (CH) | 133.4 |
| 15f (CH) | 128.7 |
| 15g (CH) | 130 |
