Spektraris NMR
3''-O-(2'''-Methylbutyryl)isoswertisin
Common Name: 3''-O-(2'''-Methylbutyryl)isoswertisin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H30O11/c1-4-12(2)27(34)38-26-22(32)19(11-28)37-25(23(26)33)21-18(35-3)10-16(31)20-15(30)9-17(36-24(20)21)13-5-7-14(29)8-6-13/h5-10,12,19,22-23,25-26,28-29,31-33H,4,11H2,1-3H3/t12?,19-,22-,23+,25+,26+/m1/s1
InChIKey: InChIKey=OHXSEHQAFDYWTK-WEUFTPSXSA-N
Formula: C27H30O11
Molecular Weight: 530.521546
Exact Mass: 530.178812
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Zou, J.H., Yang, J., Zhou, L. J Nat Prod (2004) 67, 664-7
Species:
Notes: Family : Flavonoids, Type : Flavonoids, Group : Flavones; 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) | 164.3 |
| 3 (CH) | 102.7 |
| 4 (C) | 182.3 |
| 5 (C) | 161.2 |
| 6 (CH) | 95 |
| 7 (C) | 163.4 |
| 8 (C) | 104.9 |
| 9 (C) | 155.3 |
| 10 (C) | 104.5 |
| 1' (C) | 121.6 |
| 2' (CH) | 129.2 |
| 3' (CH) | 115.8 |
| 4' (C) | 161.1 |
| 5' (CH) | 115.8 |
| 6' (CH) | 129.2 |
| 1'' (CH) | 73.5 |
| 2'' (CH) | 68.5 |
| 3'' (CH) | 78.9 |
| 4'' (CH) | 68.2 |
| 5'' (CH) | 81.7 |
| 6'' (CH2) | 60.5 |
| 7a (CH3) | 56.6 |
| 3''a (C) | 175.3 |
| 3''b (CH) | 40.4 |
| 3''c (CH2) | 26.4 |
| 3''d (CH3) | 11.2 |
| 3''e (CH3) | 16.6 |
