Spektraris NMR
12-Methoxycalanolide B
Common Name: 12-Methoxycalanolide B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C23H28O5/c1-7-8-14-11-16(24)27-22-17(14)21-15(9-10-23(4,5)28-21)20-18(22)19(25-6)12(2)13(3)26-20/h9-13,19H,7-8H2,1-6H3/t12-,13-,19-/m1/s1
InChIKey: InChIKey=KEWWSURXGADRPV-VLXJIEOASA-N
Formula: C23H28O5
Molecular Weight: 384.466291
Exact Mass: 384.193674
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kashman, Y., Gustafson, K.R., Fuller, R.W., Cardellina, J.H., 2nd, McMahon, J.B., Currens, M.J., Buckheit, R.W., Jr., Hughes, S.H., Cragg, G.M., Boyd, M.R. J Med Chem (1992) 35, 2735-43
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) | 160.8 |
| 3 (CH) | 110.3 |
| 4 (C) | 158.5 |
| 5 (C) | 151.4 |
| 6 (C) | 104.7 |
| 7 (C) | 153.8 |
| 8 (C) | 106 |
| 9 (C) | 153.1 |
| 10 (C) | 103.2 |
| 1' (CH2) | 38.65 |
| 2' (CH2) | 23.3 |
| 3' (CH3) | 14.1 |
| 6a (CH) | 116.6 |
| 6b (CH) | 126.6 |
| 6c (C) | 77.6 |
| 6d (CH3) | 27.8 |
| 6e (CH3) | 27.9 |
| 8a (CH) | 70.8 |
| 8b (CH) | 38.66 |
| 8c (CH) | 73.4 |
| 8d (CH3) | 13.3 |
| 8e (CH3) | 19.2 |
| 8aa (CH3) | 59.4 |
