Spektraris NMR
Nigrumin-5-p-coumarate-(2-trans-p-coumaroyloxy methyl-4-β-D-glucopyranosyloxy-2(E)-butenenitrile)
Common Name: Nigrumin-5-p-coumarate-(2-trans-p-coumaroyloxy methyl-4-β-D-glucopyranosyloxy-2(E)-butenenitrile)
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H23NO9/c21-9-13(11-29-16(24)6-3-12-1-4-14(23)5-2-12)7-8-28-20-19(27)18(26)17(25)15(10-22)30-20/h1-7,15,17-20,22-23,25-27H,8,10-11H2/b6-3+,13-7+/t15-,17-,18+,19-,20-/m1/s1
InChIKey: InChIKey=CUXBICPZQSXIEU-UWJUNBCGSA-N
Formula: C20H23N1O9
Molecular Weight: 421.398743
Exact Mass: 421.137281
NMR Solvent: CD3OD
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) | 127.41 |
| 2 (CH) | 131.79 |
| 3 (CH) | 117.3 |
| 4 (C) | 161.91 |
| 5 (CH) | 117.3 |
| 6 (CH) | 131.79 |
| 7 (CH) | 148.08 |
| 8 (CH) | 114.5 |
| 9 (C) | 168.49 |
| 1' (CH2) | 64.75 |
| 2' (C) | 113.34 |
| 3' (CH) | 149.42 |
| 4' (CH2) | 68.62 |
| 1'' (CH) | 104.72 |
| 2'' (CH) | 75.36 |
| 3'' (CH) | 78.47 |
| 4'' (CH) | 71.85 |
| 5'' (CH) | 78.47 |
| 6'' (CH2) | 63 |
| 2'a (C) | 116.69 |
