Spektraris NMR
(-)-12-Oxocalanolide B
Common Name: (-)-12-Oxocalanolide B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H24O5/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/h8-12H,6-7H2,1-5H3/t11-,12-/m0/s1
InChIKey: InChIKey=HQVBDUZROQMWRN-RYUDHWBXSA-N
Formula: C22H24O5
Molecular Weight: 368.423792
Exact Mass: 368.162374
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) | 159.6 |
| 3 (CH) | 112 |
| 4 (C) | 159 |
| 5 (C) | 157 |
| 6 (C) | 104.4 |
| 7 (C) | 155.9 |
| 8 (C) | 105.4 |
| 9 (C) | 155.4 |
| 10 (C) | 103.5 |
| 1' (CH2) | 38.7 |
| 2' (CH2) | 23.1 |
| 3' (CH3) | 13.9 |
| 6a (CH) | 115.8 |
| 6b (CH) | 126.9 |
| 6c (C) | 79.2 |
| 6d (CH3) | 28.3 |
| 6e (CH3) | 27.9 |
| 8a (C) | 189.9 |
| 8b (CH) | 47.2 |
| 8c (CH) | 79.5 |
| 8d (CH3) | 10.4 |
| 8e (CH3) | 19.6 |
