Spektraris NMR
Centabractein
Common Name: Centabractein
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H20O15S/c22-6-13-15(26)17(28)18(29)21(34-13)35-20-16(27)14-10(25)4-8(23)5-12(14)33-19(20)7-1-2-9(24)11(3-7)36-37(30,31)32/h1-5,13,15,17-18,21-26,28-29H,6H2,(H,30,31,32)/t13-,15-,17+,18-,21+/m1/s1
InChIKey: InChIKey=YXZPJASIVFGNHX-QSOFNFLRSA-N
Formula: C21H20O15S1
Molecular Weight: 544.441428
Exact Mass: 544.052291
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Flamini, G., Antognoli, E., Morelli, I. Phytochemistry (2001) 57, 559-64
Species:
Notes: Family : Flavonoids, Type : Flavonoids, Group : Flavonols; 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 |
|---|---|
| 2 (C) | 155 |
| 3 (C) | 133.2 |
| 4 (C) | 176.9 |
| 5 (C) | 161 |
| 6 (CH) | 99.5 |
| 7 (C) | 162.4 |
| 8 (CH) | 93.9 |
| 9 (C) | 156.5 |
| 10 (C) | 102.8 |
| 1' (C) | 121.2 |
| 2' (CH) | 132.3 |
| 3' (C) | 140.5 |
| 4' (C) | 151.9 |
| 5' (CH) | 116.6 |
| 6' (CH) | 126.3 |
| 1'' (CH) | 101.1 |
| 2'' (CH) | 73.9 |
| 3'' (CH) | 77.3 |
| 4'' (CH) | 69.7 |
| 5'' (CH) | 76.4 |
| 6'' (CH2) | 60.8 |
