Spektraris NMR
C-19-Hydroxy,C-3'-methoxyaglain
Common Name: C-19-Hydroxy,C-3'-methoxyaglain
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H44N2O10/c1-7-35(2,43)34(42)38-28-14-11-17-39(28)32(40)31-29(21-12-9-8-10-13-21)37(22-15-16-24(46-4)25(18-22)47-5)33(41)36(31,44)30-26(48-6)19-23(45-3)20-27(30)49-37/h8-10,12-13,15-16,18-20,28-29,31,33,41,43-44H,7,11,14,17H2,1-6H3,(H,38,42)/t28-,29+,31-,33?,35?,36+,37+/m0/s1
InChIKey: InChIKey=VNXFYHIODJMICD-SPTUBPOSSA-N
Formula: C37H44N2O10
Molecular Weight: 676.754157
Exact Mass: 676.299596
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Nugroho, B.W., Edrada, R.A., Wray, V., Witte, L., Bringmann, G., Gehling, M., Proksch, P. Phytochemistry (1999) 51, 367-76
Species:
Notes: Family : Flavonoids, Type : Flavaglines; 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 |
|---|---|
| 1a (C) | 155 |
| 2 (C) | 89.8 |
| 3 (CH) | 58.5 |
| 4 (CH) | 62.6 |
| 5 (C) | 83.2 |
| 5a (C) | 107 |
| 6 (C) | 159.9 |
| 7 (CH) | 92.8 |
| 8 (C) | 162.7 |
| 9 (CH) | 95 |
| 10 (CH) | 81.3 |
| 11 (C) | 172.1 |
| 13 (CH) | 64.9 |
| 14 (CH2) | 35.1 |
| 15 (CH2) | 21.9 |
| 16 (CH2) | 47.3 |
| 18 (C) | 177.7 |
| 19 (C) | 76.1 |
| 20 (CH2) | 34.3 |
| 21 (CH3) | 8.2 |
| 22 (CH3) | 26.7 |
| 1' (C) | 132.4 |
| 2' (CH) | 115.3 |
| 3' (CH) | 148.8 |
| 4' (C) | 149.3 |
| 5' (C) | 111.1 |
| 6' (CH) | 122.7 |
| 1'' (C) | 143 |
| 2'' (CH) | 131.6 |
| 3'' (CH) | 128.9 |
| 4'' (CH) | 122.8 |
| 5'' (CH) | 128.9 |
| 6'' (CH) | 131.6 |
| 6a (CH3) | 56.5 |
| 8a (CH3) | 56.1 |
| 4'a (CH3) | 55.8 |
| 5'a (CH3) | 56.2 |
