Spektraris NMR
trans-7,8-Dihydroxycalanone
Common Name: trans-7,8-Dihydroxycalanone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H22O7/c1-27(2)26(32)23(31)20-22(30)19(21(29)15-11-7-4-8-12-15)24-18(25(20)34-27)16(13-17(28)33-24)14-9-5-3-6-10-14/h3-13,23,26,30-32H,1-2H3/t23-,26+/m0/s1
InChIKey: InChIKey=URIYKZJKPWZIOI-JYFHCDHNSA-N
Formula: C27H22O7
Molecular Weight: 458.4604
Exact Mass: 458.136553
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Cao S.G., Wu X.H., Sim K.Y., Tan B.H.K., Vittal J.J. Helv Chim Acta (1998) 81, 1404
Species:
Notes: Family : Flavonoids, Type : Neoflavonoids; 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 |
|---|---|
| 2 (C) | 158.6 |
| 3 (CH) | 111.7 |
| 4 (C) | 152.3 |
| 5 (C) | 155.9 |
| 6 (C) | 106.4 |
| 7 (C) | 156.6 |
| 8 (C) | 108.6 |
| 9 (C) | 154.1 |
| 10 (C) | 102.5 |
| 1' (C) | 138.5 |
| 2' (CH) | 129.2 |
| 3' (CH) | 128.6 |
| 4' (CH) | 133.2 |
| 5' (CH) | 128.6 |
| 6' (CH) | 129.2 |
| 6a (CH) | 68.5 |
| 6b (CH) | 74 |
| 6c (C) | 80.2 |
| 6d (CH3) | 18.6 |
| 6ca (CH3) | 24.8 |
| 8a (C) | 193.1 |
| 8b (C) | 140.6 |
| 8c (CH) | 127.2 |
| 8d (CH) | 127.6 |
| 8e (CH) | 127.2 |
| 8f (CH) | 127.6 |
| 8g (CH) | 127.2 |
