Spektraris NMR
(3S)-Isodiscoloranone B
Common Name: (3S)-Isodiscoloranone B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H28O7/c1-14(2)6-5-10-26(3)11-9-16-19(33-26)12-20-21(22(16)27)23(28)17(13-32-20)15-7-8-18(31-4)25(30)24(15)29/h6-9,11-12,17,27,29-30H,5,10,13H2,1-4H3/t17-,26?/m1/s1
InChIKey: InChIKey=BFGWTNSLVFLZPM-SIHBAMTISA-N
Formula: C26H28O7
Molecular Weight: 452.497309
Exact Mass: 452.183503
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chin, Y.W., Mdee, L.K., Mbwambo, Z.H., Mi, Q., Chai, H.B., Cragg, G.M., Swanson, S.M., Kinghorn, A.D. J Nat Prod (2006) 69, 1649-52
Species:
Notes: Family : Flavonoids, Type : Isoflavonoids, Group : Isoflavanones; 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) | 69.9 |
| 3 (CH) | 46.1 |
| 4 (C) | 196.8 |
| 5 (C) | 158.9 |
| 6 (C) | 102.9 |
| 7 (C) | 162.7 |
| 8 (CH) | 95.8 |
| 9 (C) | 162.7 |
| 10 (C) | 102.5 |
| 1' (C) | 115.1 |
| 2' (C) | 142.5 |
| 3' (C) | 133.4 |
| 4' (C) | 146.9 |
| 5' (CH) | 103.6 |
| 6' (CH) | 119.3 |
| 2'' (C) | 80.9 |
| 3'' (CH) | 124.9 |
| 4'' (CH) | 115.8 |
| 5'' (CH3) | 27.3 |
| 6'' (CH2) | 41.8 |
| 7'' (CH2) | 22.6 |
| 8'' (CH) | 123.8 |
| 9'' (C) | 131.9 |
| 10'' (CH3) | 17.6 |
| 11'' (CH3) | 25.6 |
| 4'a (CH3) | 56.2 |
