Spektraris NMR
Calaustralin
Common Name: Calaustralin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C25H24O5/c1-13(2)10-11-17-24-20(18(12-19(26)30-24)16-8-6-5-7-9-16)23(28)21-22(27)14(3)15(4)29-25(17)21/h5-10,12,14-15,28H,11H2,1-4H3/t14-,15-/m0/s1
InChIKey: InChIKey=LCHRCBXGRPWRBG-GJZGRUSLSA-N
Formula: C25H24O5
Molecular Weight: 404.456
Exact Mass: 404.162374
NMR Solvent: CDCl3
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) | 160.6 |
| 3 (CH) | 113 |
| 4 (C) | 155.8 |
| 5 (C) | 159.8 |
| 6 (C) | 108.8 |
| 7 (C) | 161.5 |
| 8 (C) | 103.5 |
| 9 (C) | 159.1 |
| 10 (C) | 102.3 |
| 1' (C) | 138.9 |
| 2' (CH) | 127.3 |
| 3' (CH) | 128.4 |
| 4' (CH) | 127.7 |
| 5' (CH) | 128.4 |
| 6' (CH) | 127.3 |
| 6a (C) | 200.1 |
| 6b (CH) | 45.9 |
| 6c (CH) | 79.1 |
| 6d (CH3) | 19.6 |
| 6ba (CH3) | 10 |
| 8a (CH2) | 21.6 |
| 8b (CH) | 121.2 |
| 8c (C) | 132.7 |
| 8d (CH3) | 18 |
| 8ca (CH3) | 25.8 |
