Spektraris NMR
Pentagalloylglucose
Common Name: Pentagalloylglucose
Synonyms: Pentagalloylglucose
CAS Registry Number:
InChI: InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1
InChIKey: InChIKey=QJYNZEYHSMRWBK-NIKIMHBISA-N
Formula: C41H32O26
Molecular Weight: 940.678804
Exact Mass: 940.118181
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) | 93.4 |
| 2 (CH) | 71.9 |
| 3 (CH) | 73.5 |
| 4 (CH) | 74.1 |
| 5 (CH) | 69.5 |
| 6 (CH2) | 62.9 |
| 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 |
| 1''''' (C) | 165 |
| 2''''' (C) | 121 |
| 3''''' (CH) | 110.1 |
| 4''''' (C) | 146 |
| 5''''' (C) | 139.4 |
| 6''''' (C) | 146 |
| 7''''' (CH) | 110.1 |
