Spektraris NMR
12-Acetoxycalanolide A
Common Name: 12-Acetoxycalanolide A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C24H28O6/c1-7-8-15-11-17(26)29-23-18(15)22-16(9-10-24(5,6)30-22)21-19(23)20(28-14(4)25)12(2)13(3)27-21/h9-13,20H,7-8H2,1-6H3/t12-,13-,20+/m1/s1
InChIKey: InChIKey=UVGXEFBQPYOCKP-IZDJOXEWSA-N
Formula: C24H28O6
Molecular Weight: 412.476432
Exact Mass: 412.188589
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Palmer, R., L., J.J. J Chem Soc, Perkin Trans 1 (1995) 0, 3135-52
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 |
| 3 (CH) | 110.9 |
| 4 (C) | 157.8 |
| 5 (C) | 151.8 |
| 6 (C) | 106.2 |
| 7 (C) | 152.7 |
| 8 (C) | 101.1 |
| 9 (C) | 154.4 |
| 10 (C) | 104.1 |
| 1' (CH2) | 38.5 |
| 2' (CH2) | 23.2 |
| 3' (CH3) | 14 |
| 6a (CH) | 116.3 |
| 6b (CH) | 126.8 |
| 6c (C) | 77.8 |
| 6d (CH3) | 27.7 |
| 6e (CH3) | 27.9 |
| 8a (CH) | 67.1 |
| 8b (CH) | 38.1 |
| 8c (CH) | 76.5 |
| 8d (CH3) | 15.2 |
| 8e (CH3) | 19.1 |
| 8ab (C) | 170.7 |
| 8ac (CH3) | 21.1 |
