Spektraris NMR
Theraphin B
Common Name: Theraphin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H28O6/c1-6-12(5)19(25)18-21(27)13(9-8-11(3)4)20(26)17-14(15(23)7-2)10-16(24)28-22(17)18/h8,10,12,15,23,26-27H,6-7,9H2,1-5H3/t12?,15-/m0/s1
InChIKey: InChIKey=LVYGPLHUPURZDF-CVRLYYSRSA-N
Formula: C22H28O6
Molecular Weight: 388.45496
Exact Mass: 388.188589
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lee, K.H., Chai, H.B., Tamez, P.A., Pezzuto, J.M., Cordell, G.A., Win, K.K., Tin-Wa, M. Phytochemistry (2003) 64, 535-41
Species:
Notes: Family : Chromans, Type : Coumarins, Group : 4-Propylcoumarins; 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) | 160.2 |
| 3 (CH) | 108.9 |
| 4 (C) | 156.5 |
| 5 (C) | 157.7 |
| 6 (C) | 114.3 |
| 7 (C) | 166.4 |
| 8 (C) | 104 |
| 9 (C) | 156.1 |
| 10 (C) | 100.8 |
| 1' (CH) | 77.9 |
| 2' (CH2) | 27.8 |
| 3' (CH3) | 10.5 |
| 6a (CH2) | 22.1 |
| 6b (CH) | 121.4 |
| 6c (C) | 133.3 |
| 6d (CH3) | 25.8 |
| 6e (CH3) | 17.9 |
| 8a (C) | 210.1 |
| 8b (CH) | 47 |
| 8c (CH2) | 27 |
| 8d (CH3) | 11.7 |
| 8ba (CH3) | 16.6 |
