Spektraris NMR
Aragoside
Common Name: Aragoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H46O20/c35-11-21-25(44)26(45)28(47)33(50-21)53-30-29(52-23(42)6-3-14-1-4-16(37)18(39)9-14)22(12-36)51-34(48-8-7-15-2-5-17(38)19(40)10-15)31(30)54-32-27(46)24(43)20(41)13-49-32/h1-6,9-10,16,18,20-22,24-41,43-47H,7-8,11-13H2/b6-3+/t16?,18?,20-,21-,22-,24-,25-,26+,27+,28-,29-,30+,31-,32+,33+,34-/m1/s1
InChIKey: InChIKey=YBFUMAHKLXBFPF-ISYGNZHZSA-N
Formula: C34H46O20
Molecular Weight: 774.718394
Exact Mass: 774.258244
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Ronsted, N., Bello, M.A., Jensen, S.R. Phytochemistry (2003) 64, 529-33
Species:
Notes: Family : Aromatics, Type : Phenyl-alkanoids, Group : Phenylpropanoids; 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) | 127.8 |
| 2 (CH) | 115.3 |
| 3 (CH) | 146.8 |
| 4 (CH) | 149.6 |
| 5 (CH) | 116.6 |
| 6 (CH) | 123 |
| 7 (CH) | 115.5 |
| 8 (CH) | 147.2 |
| 9 (C) | 168.5 |
| 1' (CH) | 103.4 |
| 2' (CH) | 82.7 |
| 3' (CH) | 81.4 |
| 4' (CH) | 70.5 |
| 5' (CH) | 75.4 |
| 6' (CH2) | 62.3 |
| 1'' (CH) | 104.9 |
| 2'' (CH) | 73.3 |
| 3'' (CH) | 74.1 |
| 4'' (CH) | 69.8 |
| 5'' (CH2) | 67.3 |
| 1''' (CH) | 104.3 |
| 2''' (CH) | 75.6 |
| 3''' (CH) | 78 |
| 4''' (CH) | 72 |
| 5''' (CH) | 78 |
| 6''' (CH2) | 63.2 |
| 1a (CH2) | 72.1 |
| 1b (CH2) | 36.7 |
| 1c (C) | 132 |
| 1d (CH) | 117.5 |
| 1e (C) | 146.1 |
| 1f (C) | 144.7 |
| 1g (CH) | 116.3 |
| 1h (CH) | 121.5 |
