Spektraris NMR
2-hexylidene-3-methylsuccinic acid 4-methyl ester
Common Name: 2-hexylidene-3-methylsuccinic acid 4-methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C12H20O4/c1-4-5-6-7-8-10(11(13)14)9(2)12(15)16-3/h8-9H,4-7H2,1-3H3,(H,13,14)/b10-8+
InChIKey: InChIKey=VLKIBLGHVSBSQN-CSKARUKUSA-N
Formula: C12H20O4
Molecular Weight: 228.285266
Exact Mass: 228.136159
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chinworrungsee, M., P.Kittakoop, Isaka, M., Rungrod, A., Tanticharoen, M., Thebtaranonth, Y. Bioorg Med Chem Lett (2001) 11, 1965-9
Species:
Notes: Family : Aliphatics, Type : Acids; 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) | 171.3 |
| 2 (C) | 131.4 |
| 3 (CH) | 37.4 |
| 4 (C) | 174.1 |
| 2a (CH) | 146.9 |
| 2b (CH2) | 28.7 |
| 2c (CH2) | 28.1 |
| 2d (CH2) | 31.5 |
| 2e (CH2) | 22.4 |
| 2f (CH3) | 13.9 |
| 3a (CH3) | 15.7 |
| 4a (CH3) | 52 |
