Spektraris NMR
Heterophylline
Common Name: Heterophylline
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C16H12O5/c1-7-3-4-8-13(14(7)18)16(20)10-6-12(21-2)11(17)5-9(10)15(8)19/h3-6,17-18H,1-2H3
InChIKey: InChIKey=WOIOFXQYOYTGGM-UHFFFAOYSA-N
Formula: C16H12O5
Molecular Weight: 284.264088
Exact Mass: 284.068473
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Nunez Montoya, S.C., Agnese, A.M., Cabrera, J.L. J Nat Prod (2006) 69, 801-3
Species:
Notes: Family : Aromatics, Type : Anthraquinones, Group : Anthraquinones; 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) | 159.8 |
| 2 (C) | 133.6 |
| 3 (CH) | 137 |
| 4 (CH) | 114.9 |
| 4a (C) | 131.3 |
| 5 (CH) | 118.5 |
| 6 (C) | 152.6 |
| 7 (C) | 153.4 |
| 8 (CH) | 109 |
| 8a (C) | 126.8 |
| 9 (C) | 188.1 |
| 9a (C) | 112.2 |
| 10 (C) | 180.8 |
| 10a (C) | 127.5 |
| 2a (CH3) | 15.7 |
| 7a (CH3) | 56.1 |
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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.