Spektraris NMR
grandinal
Common Name: grandinal
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H28O10/c1-10(2)5-17(30)18-21(32)13-6-12(11(3)4)26(36-25(13)16(9-29)24(18)35)19-22(33)14(7-27)20(31)15(8-28)23(19)34/h7-12,26,31-35H,5-6H2,1-4H3/t12-,26+/m0/s1
InChIKey: InChIKey=XMFVAROFHCTEDT-GWQKEKGPSA-N
Formula: C26H28O10
Molecular Weight: 500.495524
Exact Mass: 500.168247
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Singh, I.P., Hayakawa, R., Etoh, H., Takasaki, M., Konoshima, T. Biosci Biotechnol Biochem (1997) 61, 921-3
Species:
Notes: Family : Aromatics, Type : Phloroglucinols; 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 (C) | 103.3 |
| 2 (C) | 160.2 |
| 3 (C) | 100.6 |
| 4 (C) | 169.2 |
| 5 (C) | 104 |
| 6 (C) | 172 |
| 7 (CH2) | 18.4 |
| 8 (CH) | 192.2 |
| 9 (C) | 206.9 |
| 10 (CH2) | 52.9 |
| 11 (CH) | 25 |
| 12 (CH3) | 22.7 |
| 13 (CH3) | 22.7 |
| 1' (C) | 101.9 |
| 2' (C) | 168.7 |
| 3' (C) | 104.7 |
| 4' (C) | 167.8 |
| 5' (C) | 103.6 |
| 6' (C) | 165.8 |
| 7' (CH) | 76.5 |
| 8' (CH) | 192.8 |
| 9' (CH) | 190.8 |
| 10' (CH) | 40.8 |
| 11' (CH) | 27.9 |
| 12' (CH3) | 16.3 |
| 13' (CH3) | 21.8 |
