Spektraris NMR
Neocandenatone
Common Name: Neocandenatone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H26O7/c1-36-21-8-9-22(26(33)12-21)20-10-19-11-24-23(18-6-4-3-5-7-18)14-31(39-32(24)16-29(19)38-17-20)25-13-27(34)28(35)15-30(25)37-2/h3-9,11-16,20,33-34H,10,17H2,1-2H3/b31-25-
InChIKey: InChIKey=KVROCRIOSIBEDH-GDWJVWIDSA-N
Formula: C32H26O7
Molecular Weight: 522.545843
Exact Mass: 522.167853
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Barragan-Huerta, B.E., Peralta-Cruz, J., Gonzalez-Laredo, R.F., Karchesy, J. Phytochemistry (2004) 65, 925-8
Species:
Notes: Family : Flavonoids, Type : Isoflavonoids, Group : Isoflavanes; 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 (CH2) | 69.7 |
| 3 (CH) | 30.79 |
| 4 (CH2) | 29.9 |
| 5 (CH) | 98.8 |
| 6 (C) | 116.4 |
| 7 (C) | 149.9 |
| 8 (CH) | 109.1 |
| 9 (C) | 159.1 |
| 10 (C) | 116.4 |
| 1' (C) | 113.8 |
| 2' (C) | 155.4 |
| 3' (CH) | 103 |
| 4' (C) | 155.8 |
| 5' (CH) | 108.2 |
| 6' (CH) | 130.3 |
| 1'' (C) | 104.3 |
| 2'' (C) | 164.3 |
| 3'' (CH) | 128.6 |
| 4'' (C) | 181 |
| 5'' (C) | 156.7 |
| 6'' (CH) | 102.1 |
| 7'' (C) | 163.7 |
| 8'' (CH) | 115.8 |
| 9'' (C) | 137 |
| 10'' (C) | 154.6 |
| 11'' (CH) | 129.8 |
| 12'' (CH) | 129 |
| 13'' (CH) | 130.1 |
| 14'' (CH) | 129 |
| 15'' (CH) | 129.8 |
| 4'a (CH3) | 56.1 |
| 2''a (CH3) | 54.9 |
