Spektraris NMR
Xanthonol
Common Name: Xanthonol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H34O14/c1-16-13-21-27(33(45)29-19(40)9-11-23(42)37(29,15-39)51-21)31(43)25(16)26-17(2)14-22-28(32(26)44)34(46)30-20(41)10-12-24(38(30,52-22)36(48)49-3)50-35(47)18-7-5-4-6-8-18/h4-8,13-14,23-24,39-44H,9-12,15H2,1-3H3/t23-,24-,37-,38-/m1/s1
InChIKey: InChIKey=NXKGYFGYAWAHNL-MKZDEIJASA-N
Formula: C38H34O14
Molecular Weight: 714.669619
Exact Mass: 714.194856
NMR Solvent: CD3C≡N
MHz:
Calibration:
NMR references: 13C - Ondeyka, J.G., Dombrowski, A.W., Polishook, J.P., Felcetto, T., Shoop, W.L., Guan, Z., Singh, S.B. J Antibiot (2006) 59, 288-92
Species:
Notes: Family : Aromatics, Type : Xanthones; 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) | 160.3 |
| 2 (C) | 118.3 |
| 3 (C) | 151.3 |
| 4 (CH) | 109.7 |
| 4a (C) | 158 |
| 5 (CH) | 66.6 |
| 6 (CH2) | 23 |
| 7 (CH2) | 25.6 |
| 8 (C) | 180.3 |
| 8a (C) | 102.6 |
| 9 (C) | 188.2 |
| 9a (C) | 105.4 |
| 10a (C) | 84.9 |
| 1' (C) | 160.5 |
| 2' (C) | 116.8 |
| 3' (C) | 150.3 |
| 4' (CH) | 110.5 |
| 4'a (C) | 158.8 |
| 5' (CH) | 68.9 |
| 6' (CH2) | 24 |
| 7' (CH2) | 25.5 |
| 8' (C) | 180.2 |
| 8'a (C) | 101.7 |
| 9' (C) | 188.7 |
| 9'a (C) | 105.4 |
| 10'a (C) | 83.3 |
| 1'' (CH2) | 65.8 |
| 1''' (C) | 171.3 |
| 2''' (CH3) | 54.3 |
| 3a (CH3) | 20.8 |
| 3'a (CH3) | 20.8 |
| 5'a (C) | 166.1 |
| 5'b (C) | 130.7 |
| 5'c (CH) | 130.6 |
| 5'd (CH) | 129.7 |
| 5'e (CH) | 134.5 |
| 5'f (CH) | 129.7 |
| 5'g (CH) | 130.6 |
