Spektraris NMR
Calanolide E2
Common Name: Calanolide E2
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3
InChIKey: InChIKey=QVXVUACNNIWBIU-UHFFFAOYSA-N
Formula: C22H28O6
Molecular Weight: 388.45496
Exact Mass: 388.188589
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - McKee, T.C., Fuller, R.W., Covington, C.D., Cardellina, J.H., Gulakowski, R.J., Krepps, B.L., McMahon, J.B., Boyd, M.R. J Nat Prod (1996) 59, 754-8
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) | 178.7 |
| 3 (CH2) | 38.4 |
| 4 (CH) | 30.4 |
| 5 (C) | 157 |
| 6 (C) | 102.6 |
| 7 (C) | 159.9 |
| 8 (C) | 101.8 |
| 9 (C) | 159.9 |
| 10 (C) | 108.8 |
| 1' (CH2) | 35.5 |
| 2' (CH2) | 20.7 |
| 3' (CH3) | 14 |
| 6a (CH) | 115.7 |
| 6b (CH) | 125.7 |
| 6c (C) | 78.1 |
| 6d (CH3) | 28 |
| 6e (CH3) | 28.4 |
| 8a (C) | 199.3 |
| 8b (CH) | 45.7 |
| 8c (CH) | 78.8 |
| 8d (CH3) | 19.5 |
| 8e (CH3) | 10.5 |
