Spektraris NMR
Paecilin A
Common Name: Paecilin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H30O14/c1-13-9-21(37)43-27(13)31(29(39)41-3)11-19(35)23-17(33)7-5-15(25(23)45-31)16-6-8-18(34)24-20(36)12-32(30(40)42-4,46-26(16)24)28-14(2)10-22(38)44-28/h5-8,13-14,27-28,33-34H,9-12H2,1-4H3
InChIKey: InChIKey=UJORNCQXCUJGMA-UHFFFAOYSA-N
Formula: C32H30O14
Molecular Weight: 638.57344
Exact Mass: 638.163556
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Guo, Z., She, Z., Shao, C., Wen, L., Liu, F., Zheng, Z., Lin, Y. Magn Reson Chem (2007) 45, 777-80
Species:
Notes: Family : Chromans, Type : Chromones; 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) | 84.31 |
| 3 (CH2) | 39.98 |
| 4 (C) | 194.54 |
| 5 (C) | 161.78 |
| 6 (CH) | 110.28 |
| 7 (CH) | 141.26 |
| 8 (C) | 115.26 |
| 9 (C) | 156.07 |
| 10 (C) | 107.79 |
| 2' (C) | 85.74 |
| 3' (CH2) | 39.55 |
| 4' (C) | 194 |
| 5' (C) | 158.91 |
| 6' (CH) | 107.79 |
| 7' (CH) | 141.05 |
| 8' (C) | 117.69 |
| 9' (C) | 158.31 |
| 10' (C) | 107.02 |
| 1'' (CH) | 82.82 |
| 2'' (CH) | 33.26 |
| 3'' (CH2) | 36.91 |
| 4'' (C) | 174.75 |
| 5'' (CH3) | 14.74 |
| 1''' (CH) | 82.3 |
| 2''' (CH) | 33.86 |
| 3''' (CH2) | 35.2 |
| 4''' (C) | 174.42 |
| 5''' (CH3) | 14.43 |
| 2a (C) | 168.88 |
| 2b (CH3) | 53.64 |
| 2'a (C) | 168.67 |
| 2'b (CH3) | 53.59 |
