Spektraris NMR
O-Methylisocalaustralin
Common Name: O-Methylisocalaustralin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H26O5/c1-14(2)11-12-18-24-21(19(13-20(27)31-24)17-9-7-6-8-10-17)26(29-5)22-23(28)15(3)16(4)30-25(18)22/h6-11,13,15-16H,12H2,1-5H3/t15-,16+/m0/s1
InChIKey: InChIKey=CHVBVEFGTFMKNL-JKSUJKDBSA-N
Formula: C26H26O5
Molecular Weight: 418.482618
Exact Mass: 418.178024
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) | 159.5 |
| 3 (CH) | 114.2 |
| 4 (C) | 156.6 |
| 5 (C) | 161.5 |
| 6 (C) | 111 |
| 7 (C) | 158.6 |
| 8 (C) | 115.1 |
| 9 (C) | 155.6 |
| 10 (C) | 108.5 |
| 1' (C) | 139 |
| 2' (CH) | 127.5 |
| 3' (CH) | 127.6 |
| 4' (CH) | 128.1 |
| 5' (CH) | 127.6 |
| 6' (CH) | 127.5 |
| 5a (CH3) | 62.5 |
| 6a (C) | 193.6 |
| 6b (CH) | 46.1 |
| 6c (CH) | 76.5 |
| 6d (CH3) | 16 |
| 6ba (CH3) | 9.2 |
| 8a (CH2) | 22.2 |
| 8b (CH) | 120.8 |
| 8c (C) | 133.1 |
| 8d (CH3) | 18.1 |
| 8ca (CH3) | 25.9 |
