Spektraris NMR
Biochanin A
Common Name: Biochanin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H38O18/c1-43-15-4-2-14(3-5-15)17-8-44-19-7-16(6-18(34)21(19)22(17)35)49-28-25(38)24(37)23(36)20(50-28)9-45-29-27(40)32(42,12-47-29)13-48-30-26(39)31(41,10-33)11-46-30/h2-8,20,23-30,33-34,36-42H,9-13H2,1H3/t20-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1
InChIKey: InChIKey=CKLMBUIIPNQRLI-DRFVOQITSA-N
Formula: C32H38O18
Molecular Weight: 710.634586
Exact Mass: 710.205814
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Farag, S.F., Ahmed, A.S., Terashima, K., Takaya, Y., Niwa, M. Phytochemistry (2001) 57, 1263-8
Species:
Notes: Family : Flavonoids, Type : Isoflavonoids, Group : Isoflavones; 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 (CH) | 154.8 |
| 3 (C) | 122.2 |
| 4 (C) | 180.4 |
| 5 (C) | 161.6 |
| 6 (CH) | 99.6 |
| 7 (C) | 162.9 |
| 8 (CH) | 94.5 |
| 9 (C) | 157.2 |
| 10 (C) | 106.1 |
| 1' (C) | 122.7 |
| 2' (CH) | 130.1 |
| 3' (CH) | 113.7 |
| 4' (C) | 159.2 |
| 5' (CH) | 113.7 |
| 6' (CH) | 130.1 |
| 1'' (CH) | 99.8 |
| 2'' (CH) | 73 |
| 3'' (CH) | 76.2 |
| 4'' (CH) | 69.7 |
| 5'' (CH) | 75.5 |
| 6'' (CH2) | 67.62 |
| 1''' (CH) | 109 |
| 2''' (CH) | 76.3 |
| 3''' (C) | 77.4 |
| 4''' (CH2) | 73.42 |
| 5''' (CH2) | 69.32 |
| 1'''' (CH) | 109 |
| 2'''' (CH) | 75.6 |
| 3'''' (C) | 78.7 |
| 4'''' (CH2) | 73.42 |
| 5'''' (CH2) | 63.12 |
| 4'a (CH3) | 55.13 |
