Spektraris NMR
Calabricoside A
Common Name: Calabricoside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H38O20/c1-9-19(38)23(42)25(44)30(47-9)52-29-20(39)15(37)8-46-32(29)51-28-22(41)18-14(36)5-11(48-31-26(45)24(43)21(40)17(7-33)50-31)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15-,17+,19-,20-,21+,23+,24-,25+,26+,29+,30-,31+,32-/m0/s1
InChIKey: InChIKey=PIVQUVFXPIBUOI-YTWWQYEOSA-N
Formula: C32H38O20
Molecular Weight: 742.633396
Exact Mass: 742.195644
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Calis, I., Heilmann, J., Tasdemir, D., Linden, A., Ireland, C.M., Sticher, O. J Nat Prod (2001) 64, 961-4
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) | 159 |
| 3 (C) | 135.4 |
| 4 (C) | 179.4 |
| 5 (C) | 162.7 |
| 6 (CH) | 95.7 |
| 7 (C) | 164.5 |
| 8 (CH) | 100.6 |
| 9 (C) | 157.8 |
| 10 (C) | 107.5 |
| 1' (C) | 122.9 |
| 2' (CH) | 117.3 |
| 3' (C) | 146 |
| 4' (C) | 149.8 |
| 5' (CH) | 116.2 |
| 6' (CH) | 123.3 |
| 1'' (CH) | 101.1 |
| 2'' (CH) | 77.1 |
| 3'' (CH) | 72.9 |
| 4'' (CH) | 68.5 |
| 5'' (CH2) | 65.4 |
| 1''' (CH) | 102.1 |
| 2''' (CH) | 72.2 |
| 3''' (CH) | 72.3 |
| 4''' (CH) | 73.9 |
| 5''' (CH) | 70.1 |
| 6''' (CH3) | 17.6 |
| 1'''' (CH) | 101.5 |
| 2'''' (CH) | 74.6 |
| 3'''' (CH) | 77.7 |
| 4'''' (CH) | 71.2 |
| 5'''' (CH) | 78.2 |
| 6'''' (CH2) | 62.4 |
