Spektraris NMR
(-)-7,8-Dihydro-12-oxocalanolide
Common Name: (-)-7,8-Dihydro-12-oxocalanolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h10-12H,6-9H2,1-5H3/t11-,12-/m0/s1
InChIKey: InChIKey=DOQZDHYXBAJGFY-RYUDHWBXSA-N
Formula: C22H26O5
Molecular Weight: 370.439674
Exact Mass: 370.178024
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Galinis, D.L., Fuller, R.W., McKee, T.C., Cardellina, J.H., 2nd, Gulakowski, R.J., McMahon, J.B., Boyd, M.R. J Med Chem (1996) 39, 4507-10
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) | 161.9 |
| 3 (CH) | 111.8 |
| 4 (C) | 160.1 |
| 5 (C) | 154.5 |
| 6 (C) | 104.7 |
| 7 (C) | 157.6 |
| 8 (C) | 104.4 |
| 9 (C) | 156.7 |
| 10 (C) | 102.8 |
| 1' (CH2) | 39.2 |
| 2' (CH2) | 23.3 |
| 3' (CH3) | 13.8 |
| 6a (CH2) | 16.7 |
| 6b (CH2) | 31.1 |
| 6c (C) | 79.3 |
| 6d (CH3) | 26.3 |
| 6e (CH3) | 26.9 |
| 8a (C) | 190.1 |
| 8b (CH) | 47.1 |
| 8c (CH) | 77.2 |
| 8d (CH3) | 10.5 |
| 8e (CH3) | 19.6 |
