Spektraris NMR
Aglaroxin A 1-O-acetate
Common Name: Aglaroxin A 1-O-acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H31NO9/c1-17(33)40-28-23(29(34)32(2)3)24(18-9-7-6-8-10-18)31(19-11-13-20(36-4)14-12-19)30(28,35)25-21(41-31)15-22-26(27(25)37-5)39-16-38-22/h6-15,23-24,28,35H,16H2,1-5H3/t23-,24-,28-,30+,31+/m1/s1
InChIKey: InChIKey=CZRRXJGGUKNLNR-SMEMBOTLSA-N
Formula: C31H31N1O9
Molecular Weight: 561.580364
Exact Mass: 561.199882
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kim, S., Chin, Y.W., Su, B.N., Riswan, S., Kardono, L.B., Afriastini, J.J., Chai, H., Farnsworth, N.R., Cordell, G.A., Swanson, S.M., Kinghorn, A.D. J Nat Prod (2006) 69, 1769-75
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 |
|---|---|
| 1 (CH) | 77.6 |
| 2 (CH) | 47.6 |
| 3 (CH) | 56.4 |
| 3a (C) | 101 |
| 4a (C) | 154.5 |
| 5 (CH) | 87.5 |
| 6 (C) | 152 |
| 7 (C) | 129.4 |
| 8 (C) | 140.4 |
| 8a (C) | 109 |
| 8b (C) | 93.3 |
| 1' (C) | 137.5 |
| 2' (CH) | 127.6 |
| 3' (CH) | 127.2 |
| 4' (CH) | 126.2 |
| 5' (CH) | 127.2 |
| 6' (CH) | 127.6 |
| 1'' (C) | 127.7 |
| 2'' (CH) | 128.8 |
| 3'' (CH) | 112.7 |
| 4'' (C) | 158.6 |
| 5'' (CH) | 112.7 |
| 6'' (CH) | 128.8 |
| 1a (C) | 169.8 |
| 1b (CH3) | 21 |
| 2a (C) | 167.5 |
| 2b (CH3) | 37.2 |
| 2c (CH3) | 35.7 |
| 6a (CH2) | 101.5 |
| 8c (CH3) | 59.5 |
| 4''a (CH3) | 55.1 |
