Spektraris NMR
5a-Acetyl-1b,8a-bis-cinnamoyl-4a-hydroxydihydroagarofuran
Common Name: 5a-Acetyl-1b,8a-bis-cinnamoyl-4a-hydroxydihydroagarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H40O8/c1-23(36)40-31-26-22-28(42-30(38)19-17-25-14-10-7-11-15-25)34(5)27(41-29(37)18-16-24-12-8-6-9-13-24)20-21-33(4,39)35(31,34)43-32(26,2)3/h6-19,26-28,31,39H,20-22H2,1-5H3/b18-16+,19-17+/t26-,27+,28+,31-,33+,34+,35+/m1/s1
InChIKey: InChIKey=NDKMDRXYRIDQAQ-YWVNKZHVSA-N
Formula: C35H40O8
Molecular Weight: 588.688626
Exact Mass: 588.272318
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Tanaka N., Duan H., Takaishi Y., Kawazoe K., Goto S. Phytochemistry (2002) 61, 93-8
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) | 72.6 |
| 2 (CH2) | 23.8 |
| 3 (CH2) | 38.7 |
| 4 (C) | 70.6 |
| 5 (CH) | 79.9 |
| 6 (CH) | 49.2 |
| 7 (CH2) | 32 |
| 8 (CH) | 72.9 |
| 9 (C) | 51.6 |
| 10 (C) | 91.7 |
| 11 (CH3) | 19.9 |
| 12 (CH3) | 24.1 |
| 13 (C) | 84.4 |
| 14 (CH3) | 25.9 |
| 15 (CH3) | 29.8 |
| 1a (C) | 166.3 |
| 1b (CH) | 118.2 |
| 1c (CH) | 144.7 |
| 1d (C) | 134.5 |
| 1e (CH) | 130.3 |
| 1f (CH) | 128.9 |
| 1g (CH) | 128.4 |
| 1h (CH) | 128.9 |
| 1i (CH) | 130.3 |
| 5a (C) | 170.6 |
| 5b (CH3) | 21.7 |
| 8a (C) | 166.1 |
| 8b (CH) | 118 |
| 8c (CH) | 145.4 |
| 8d (C) | 134.4 |
| 8e (CH) | 130.2 |
| 8f (CH) | 128.8 |
| 8g (CH) | 128.2 |
| 8h (CH) | 128.8 |
| 8i (CH) | 130.2 |
