Spektraris NMR
C-3'-Hydroxyaglain C
Common Name: C-3'-Hydroxyaglain C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H42N2O9/c1-6-20(2)32(40)37-28-13-10-16-38(28)33(41)31-29(21-11-8-7-9-12-21)36(22-14-15-25(45-4)24(39)17-22)34(42)35(31,43)30-26(46-5)18-23(44-3)19-27(30)47-36/h7-9,11-12,14-15,17-20,28-29,31,34,39,42-43H,6,10,13,16H2,1-5H3,(H,37,40)/t20?,28-,29+,31-,34?,35+,36+/m0/s1
InChIKey: InChIKey=MYBXMIBRAOGBTC-JYBVYHBTSA-N
Formula: C36H42N2O9
Molecular Weight: 646.728134
Exact Mass: 646.289031
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) | 89.9 |
| 3 (CH) | 58.7 |
| 4 (CH) | 63.6 |
| 5 (C) | 83.1 |
| 5a (C) | 106.9 |
| 6 (C) | 159.8 |
| 7 (CH) | 92.7 |
| 8 (C) | 162.7 |
| 9 (CH) | 95 |
| 10 (CH) | 81.3 |
| 11 (C) | 172.1 |
| 13 (CH) | 65 |
| 14 (CH2) | 35.2 |
| 15 (CH2) | 21.8 |
| 16 (CH2) | 47.3 |
| 18 (C) | 178.2 |
| 19 (CH) | 42.8 |
| 20 (CH2) | 28.6 |
| 21 (CH3) | 12 |
| 22 (CH3) | 17.6 |
| 1' (C) | 132.9 |
| 2' (CH) | 117.7 |
| 3' (CH) | 146 |
| 4' (C) | 147.9 |
| 5' (C) | 111 |
| 6' (CH) | 122 |
| 1'' (C) | 143.3 |
| 2'' (CH) | 131.6 |
| 3'' (CH) | 128.7 |
| 4'' (CH) | 126.9 |
| 5'' (CH) | 128.7 |
| 6'' (CH) | 131.6 |
| 6a (CH3) | 56.5 |
| 8a (CH3) | 56.1 |
| 4'a (CH3) | 55.8 |
