Spektraris NMR
9-Hydroxyhexylitaconic acid
Common Name: 9-Hydroxyhexylitaconic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C12H20O5/c1-8(13)6-4-5-7-10(12(16)17-3)9(2)11(14)15/h8,10,13H,2,4-7H2,1,3H3,(H,14,15)
InChIKey: InChIKey=QSAIBULZNVPLAJ-UHFFFAOYSA-N
Formula: C12H20O5
Molecular Weight: 244.28467
Exact Mass: 244.131074
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Klemke, C., Kehraus, S., Wright, A.D., Konig, G.M. J Nat Prod (2004) 67, 1058-63
Species:
Notes: Family : Miscellanea; 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) | 174 |
| 2 (CH) | 47.3 |
| 3 (C) | 140.3 |
| 4 (C) | 167.7 |
| 5 (CH2) | 32.1 |
| 6 (CH2) | 28.3 |
| 7 (CH2) | 26.3 |
| 8 (CH2) | 40 |
| 9 (CH) | 67.3 |
| 10 (CH3) | 24 |
| 11 (CH2) | 126.5 |
| 1a (CH3) | 51.9 |
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