Spektraris NMR
Monacanthin A
Common Name: Monacanthin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H32O25/c42-18-2-1-13(3-19(18)43)36(56)61-12-28-33(63-37(57)14-4-20(44)29(52)21(45)5-14)34(64-38(58)15-6-22(46)30(53)23(47)7-15)35(65-39(59)16-8-24(48)31(54)25(49)9-16)41(62-28)66-40(60)17-10-26(50)32(55)27(51)11-17/h1-11,28,33-35,41-55H,12H2/t28-,33-,34+,35-,41+/m1/s1
InChIKey: InChIKey=GHKSEKWJXOUEAW-BRDAJWAFSA-N
Formula: C41H32O25
Molecular Weight: 924.679399
Exact Mass: 924.123267
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) | 72 |
| 3 (CH) | 73.5 |
| 4 (CH) | 69.5 |
| 5 (CH) | 74.1 |
| 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 |
| 1''''' (C) | 166 |
| 2''''' (C) | 121 |
| 3''''' (CH) | 110.1 |
| 4''''' (C) | 146 |
| 5''''' (C) | 151.5 |
| 6''''' (CH) | 114.8 |
| 7''''' (CH) | 117.8 |
