Spektraris NMR
1,2,3,6-Tetragalloylglucose
Common Name: 1,2,3,6-Tetragalloylglucose
Synonyms: 1,2,3,6-Tetragalloylglucose
CAS Registry Number:
InChI: InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1
InChIKey: InChIKey=RATQVALKDAUZBW-XPMKZLBQSA-N
Formula: C34H28O22
Molecular Weight: 788.57427
Exact Mass: 788.107223
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Kandil, F.E., Grace, M.H. Phytochemistry (2001) 58, 611-3
Species:
Notes: Family : Tannins, Type : Gallates; 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 (CH) | 93.6 |
| 2 (CH) | 71.9 |
| 3 (CH) | 76.1 |
| 4 (CH) | 69.5 |
| 5 (CH) | 76.1 |
| 6 (CH2) | 63.4 |
| 1' (C) | 165 |
| 2' (C) | 121 |
| 3' (CH) | 110.1 |
| 4' (C) | 146 |
| 5' (C) | 139.4 |
| 6' (C) | 146 |
| 7' (CH) | 110.1 |
| 1'' (C) | 165 |
| 2'' (C) | 121 |
| 3'' (CH) | 110.1 |
| 4'' (C) | 146 |
| 5'' (C) | 139.4 |
| 6'' (C) | 146 |
| 7'' (CH) | 110.1 |
| 1''' (C) | 165 |
| 2''' (C) | 121 |
| 3''' (CH) | 110.1 |
| 4''' (C) | 146 |
| 5''' (C) | 139.4 |
| 6''' (C) | 146 |
| 7''' (CH) | 110.1 |
| 1''''' (C) | 165 |
| 2''''' (C) | 121 |
| 3''''' (CH) | 110.1 |
| 4''''' (C) | 146 |
| 5''''' (C) | 139.4 |
| 6''''' (C) | 146 |
| 7''''' (CH) | 110.1 |
