Spektraris NMR
C-19,C-3'-Dihydroxyaglain C
Common Name: C-19,C-3'-Dihydroxyaglain C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H42N2O10/c1-6-34(2,43)33(42)37-27-13-10-16-38(27)31(40)30-28(20-11-8-7-9-12-20)36(21-14-15-24(46-4)23(39)17-21)32(41)35(30,44)29-25(47-5)18-22(45-3)19-26(29)48-36/h7-9,11-12,14-15,17-19,27-28,30,32,39,41,43-44H,6,10,13,16H2,1-5H3,(H,37,42)/t27-,28+,30-,32?,34?,35+,36+/m0/s1
InChIKey: InChIKey=UBINUWSREIMICU-ABZGSVEVSA-N
Formula: C36H42N2O10
Molecular Weight: 662.727539
Exact Mass: 662.283946
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) | 155.1 |
| 2 (C) | 89.9 |
| 3 (CH) | 58.6 |
| 4 (CH) | 63.3 |
| 5 (C) | 83.2 |
| 5a (C) | 107 |
| 6 (C) | 159.8 |
| 7 (CH) | 92.7 |
| 8 (C) | 162.7 |
| 9 (CH) | 95.1 |
| 10 (CH) | 81.4 |
| 11 (C) | 172.2 |
| 13 (CH) | 64.9 |
| 14 (CH2) | 35.1 |
| 15 (CH2) | 21.9 |
| 16 (CH2) | 47.2 |
| 18 (C) | 177.7 |
| 19 (C) | 76.2 |
| 20 (CH2) | 32.4 |
| 21 (CH3) | 8.3 |
| 22 (CH3) | 26.6 |
| 1' (C) | 132.9 |
| 2' (CH) | 117.7 |
| 3' (CH) | 146 |
| 4' (C) | 147.9 |
| 5' (C) | 111.1 |
| 6' (CH) | 122 |
| 1'' (C) | 143 |
| 2'' (CH) | 131.5 |
| 3'' (CH) | 128.8 |
| 4'' (CH) | 126.9 |
| 5'' (CH) | 128.8 |
| 6'' (CH) | 131.5 |
| 6a (CH3) | 56.5 |
| 8a (CH3) | 56.1 |
| 4'a (CH3) | 55.8 |
