Nigrumin-5-ferulate (2-trans-feruloyloxymethyl-4-β-D-glucopyranosyloxy-2(E)-butenenitrile)

Nigrumin-5-ferulate (2-trans-feruloyloxymethyl-4-β-D-glucopyranosyloxy-2(E)-butenenitrile)

Common Name: Nigrumin-5-ferulate (2-trans-feruloyloxymethyl-4-β-D-glucopyranosyloxy-2(E)-butenenitrile)

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C21H25NO10/c1-29-15-8-12(2-4-14(15)24)3-5-17(25)31-11-13(9-22)6-7-30-21-20(28)19(27)18(26)16(10-23)32-21/h2-6,8,16,18-21,23-24,26-28H,7,10-11H2,1H3/b5-3+,13-6+/t16-,18-,19+,20-,21-/m1/s1

InChIKey: InChIKey=ZZGPJESHTGYKSG-QRAGBWBHSA-N

Formula: C21H25N1O10

Molecular Weight: 451.424765

Exact Mass: 451.147846

NMR Solvent: M

MHz:

Calibration:

NMR references: 13C - Lu, Y., Foo, L.Y., Wong, H. Phytochemistry (2002) 59, 465-8

Species:

Notes: Family : Aromatics, Type : Phenyl-alkanoids, Group : Phenylpropanoids; 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 (C) 127.96
2 (CH) 116.93
3 (C) 151.31
4 (C) 149.83
5 (CH) 114.81
6 (CH) 124.81
7 (CH) 148.34
8 (CH) 112.27
9 (C) 168.46
1' (CH2) 64.76
2' (C) 113.35
3' (CH) 149.43
4' (CH2) 68.62
1'' (CH) 104.74
2'' (CH) 75.36
3'' (CH) 78.41
4'' (CH) 71.86
5'' (CH) 78.48
6'' (CH2) 63
3a (CH3) 56.91
2'a (C) 116.59