Spektraris NMR
3-O-Acetylniduloic acid
Common Name: 3-O-Acetylniduloic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C13H16O5/c1-9(14)18-12(8-13(16)17)7-4-10-2-5-11(15)6-3-10/h2-3,5-6,12,15H,4,7-8H2,1H3,(H,16,17)/t12-/m0/s1
InChIKey: InChIKey=XCHKWGBIYWPJOT-LBPRGKRZSA-N
Formula: C13H16O5
Molecular Weight: 252.263643
Exact Mass: 252.099774
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wu, P.L., Hsu, Y.L., Zao, C.W., Damu, A.G., Wu, T.S. J Nat Prod (2005) 68, 1180-4
Species:
Notes: Family : Aromatics, Type : Phenyl-alkanoids, Group : Phenylpentanoids; 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) | 133.9 |
| 2 (CH) | 130.2 |
| 3 (CH) | 116.1 |
| 4 (C) | 156.4 |
| 5 (CH) | 116.1 |
| 6 (CH) | 130.2 |
| 7 (CH2) | 31.8 |
| 8 (CH2) | 37.5 |
| 9 (CH) | 73.9 |
| 10 (CH2) | 43.7 |
| 11 (C) | 178.6 |
| 9a (C) | 172.7 |
| 9b (CH3) | 21.2 |
