Spektraris NMR
Abacopterin B
Common Name: Abacopterin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H30O10/c1-11-20(29)12(2)23-19-17(9-16(33-22(11)19)14-5-7-15(31-4)8-6-14)34-25-24(32-13(3)28)21(30)18(10-27)35-26(25)36-23/h5-8,16-18,21,24-27,29-30H,9-10H2,1-4H3/t16-,17-,18-,21-,24+,25-,26+/m0/s1
InChIKey: InChIKey=RILIBNNLUUUUJS-BDJZXEOKSA-N
Formula: C26H30O10
Molecular Weight: 502.511405
Exact Mass: 502.183897
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Zhao, Z., Ruan, J., Jin, J., Zou, J., Zhou, D., Fang, W., Zeng, F. J Nat Prod (2006) 69, 265-8
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 (CH) | 77 |
| 3 (CH2) | 38.3 |
| 4 (CH) | 72.9 |
| 5 (C) | 151.7 |
| 6 (C) | 110.4 |
| 7 (C) | 154.2 |
| 8 (C) | 108.6 |
| 9 (C) | 152.4 |
| 10 (C) | 112.8 |
| 1' (C) | 133.5 |
| 2' (CH) | 127.9 |
| 3' (CH) | 114.2 |
| 4' (C) | 160 |
| 5' (CH) | 114.2 |
| 6' (CH) | 127.9 |
| 1'' (CH) | 102.1 |
| 2'' (CH) | 83.9 |
| 3'' (CH) | 75.4 |
| 4'' (CH) | 68.4 |
| 5'' (CH) | 78.2 |
| 6'' (CH2) | 61.5 |
| 6a (CH3) | 9 |
| 8a (CH3) | 8.5 |
| 4'a (CH3) | 55.2 |
| 3''a (C) | 170.3 |
| 3''b (CH3) | 20.6 |
