Spektraris NMR
SCHEMBL17866952
Common Name: SCHEMBL17866952
Synonyms: SCHEMBL17866952
CAS Registry Number:
InChI: InChI=1S/C13H22O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,10-11,14,16H,3-6,9H2,1-2H3
InChIKey: InChIKey=QLCNGDGKEPRQMG-UHFFFAOYSA-N
Formula: C13H22O4
Molecular Weight: 242.311883
Exact Mass: 242.151809
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Zhao, P.J., Li, G.H., Shen, Y.M. Chem Biodiversity (2006) 3, 337-42
Species:
Notes: Family : Miscellanea, Type : Butanolides; 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) | 175.8 |
| 2 (CH) | 121.6 |
| 3 (CH) | 159.5 |
| 4 (CH) | 85.6 |
| 4a (CH2) | 34 |
| 4b (CH2) | 26 |
| 4c (CH2) | 24.2 |
| 4d (CH2) | 31.1 |
| 4e (CH2) | 39 |
| 4f (C) | 75.6 |
| 4g (CH) | 74.1 |
| 4h (CH3) | 17.7 |
| 4fa (CH3) | 21.6 |
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The Spektraris NMR database is developed and hosted by the Lange laboratory at WSU. CAS Registry Number is a Registered Trademark of the American Chemical Society.