Spektraris NMR
Polygalaxanthone III Acetate
Common Name: Polygalaxanthone III Acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C43H46O24/c1-17(44)56-15-43(67-25(9)52)16-57-42(41(43)64-24(8)51)55-14-32-36(61-21(5)48)39(62-22(6)49)40(63-23(7)50)38(66-32)34-31(60-20(4)47)13-30(59-19(3)46)33-35(53)26-11-28(54-10)29(58-18(2)45)12-27(26)65-37(33)34/h11-13,32,36,38-42H,14-16H2,1-10H3/t32-,36-,38+,39+,40+,41+,42-,43-/m1/s1
InChIKey: InChIKey=QHRRYCLTSAJORS-LXPHSDRASA-N
Formula: C43H46O24
Molecular Weight: 946.812637
Exact Mass: 946.237902
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ikeya, Y., Sugama, K., Maruno, M. Chem Pharm Bull (1994) 42, 2305-8
Species:
Notes: Family : Aromatics, Type : Xanthones; 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) | 157.4 |
| 2 (CH) | 110.6 |
| 3 (C) | 154.1 |
| 4 (C) | 118.1 |
| 4a (C) | 149.6 |
| 5 (CH) | 112.4 |
| 6 (C) | 146 |
| 7 (C) | 149 |
| 8 (CH) | 106.3 |
| 8a (C) | 120.4 |
| 9 (C) | 174 |
| 9a (C) | 112.1 |
| 10a (C) | 149.7 |
| 1' (CH) | 72.3 |
| 2' (CH) | 69.6 |
| 3' (CH) | 74.5 |
| 4' (CH) | 69.3 |
| 5' (CH) | 77.8 |
| 6' (CH2) | 66.9 |
| 1'' (CH) | 106.7 |
| 2'' (CH) | 76 |
| 3'' (C) | 83.7 |
| 4'' (CH2) | 72.4 |
| 5'' (CH2) | 62.9 |
| 1a (C) | 167.8 |
| 1b (CH3) | 20.4 |
| 3a (C) | 168.6 |
| 3b (CH3) | 20.5 |
| 6a (C) | 168 |
| 6b (CH3) | 20.6 |
| 7a (CH3) | 56.5 |
| 2'a (C) | 169 |
| 2'b (CH3) | 20.7 |
| 3'a (C) | 169.6 |
| 3'b (CH3) | 20.7 |
| 4'a (C) | 169.7 |
| 4'b (CH3) | 20.7 |
| 2''a (C) | 169.8 |
| 2''b (CH3) | 21.1 |
| 3''a (C) | 170.3 |
| 3''b (CH3) | 21.3 |
| 5''a (C) | 170.4 |
| 5''b (CH3) | 21.4 |
