Spektraris NMR
Thoreliamide A
Common Name: Thoreliamide A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H36N2O8/c1-44-29-20-25(19-28(41)21-29)34-33(36(43)38-16-14-23-5-10-27(40)11-6-23)30-17-24(18-31(45-2)35(30)46-34)7-12-32(42)37-15-13-22-3-8-26(39)9-4-22/h3-12,17-21,33-34,39-41H,13-16H2,1-2H3,(H,37,42)(H,38,43)/b12-7+
InChIKey: InChIKey=BPTUEFHHKWWGMV-KPKJPENVSA-N
Formula: C36H36N2O8
Molecular Weight: 624.681085
Exact Mass: 624.247166
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Ge, F., Tang, C.P., Ye, Y. Helv Chim Acta (2008) 91, 1023-30
Species:
Notes: Family : Lignans, Type : Neolignans, Group : Benzofurans; 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 |
|---|---|
| 1 (C) | 132.2 |
| 2 (CH) | 110.4 |
| 3 (C) | 150.2 |
| 4 (CH) | 115.5 |
| 5 (C) | 147.4 |
| 6 (CH) | 119.5 |
| 7 (CH) | 88.6 |
| 8 (CH) | 57.3 |
| 9 (C) | 170.1 |
| 1' (C) | 129.3 |
| 2' (CH) | 118.5 |
| 3' (C) | 128.9 |
| 4' (C) | 150.2 |
| 5' (C) | 145.2 |
| 6' (CH) | 111.2 |
| 7' (CH) | 140.8 |
| 8' (CH) | 119.1 |
| 9' (C) | 167 |
| 1'' (C) | 130.4 |
| 2'' (CH) | 130.3 |
| 3'' (CH) | 115.7 |
| 4'' (C) | 156.4 |
| 5'' (CH) | 115.7 |
| 6'' (CH) | 130.3 |
| 7'' (CH2) | 34.2 |
| 8'' (CH2) | 41.2 |
| 1''' (C) | 130.4 |
| 2''' (CH) | 130.2 |
| 3''' (CH) | 116.2 |
| 4''' (C) | 156.5 |
| 5''' (CH) | 116.2 |
| 6''' (CH) | 130.2 |
| 7''' (CH2) | 35.2 |
| 8''' (CH2) | 41.7 |
| 3a (CH3) | 56.1 |
| 5'a (CH3) | 56 |
