Spektraris NMR
1,1-Dimethylallycyclobin
Common Name: 1,1-Dimethylallycyclobin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H22O6/c1-5-21(2,3)15-9-13(20(26-4)19(25)18(15)24)14-10-27-16-8-11(22)6-7-12(16)17(14)23/h5-9,14,22,24-25H,1,10H2,2-4H3
InChIKey: InChIKey=MNBJGCGABVENRY-UHFFFAOYSA-N
Formula: C21H22O6
Molecular Weight: 370.39658
Exact Mass: 370.141638
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Wenkert, E., Gottlieb, H.E. Phytochemistry (1977) 16, 1811-6
Species:
Notes: Family : Flavonoids, Type : Isoflavonoids, Group : Isoflavanones; 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 |
|---|---|
| 2 (CH2) | 69.6 |
| 3 (CH) | 32.5 |
| 4 (C) | 30.1 |
| 5 (CH) | 130.1 |
| 6 (CH) | 108.1 |
| 7 (C) | 154.9 |
| 8 (CH) | 103 |
| 9 (C) | 154.5 |
| 10 (C) | 114.1 |
| 1' (C) | 122 |
| 2' (C) | 145.8 |
| 3' (C) | 137.1 |
| 4' (C) | 142.2 |
| 5' (C) | 132.4 |
| 6' (CH) | 116.3 |
| 2'a (CH3) | 60.4 |
| 5'a (C) | 40.3 |
| 5'b (CH) | 148.4 |
| 5'c (CH2) | 109.5 |
| 5'd (CH3) | 28.1 |
| 5'e (CH3) | 28.1 |
