Spektraris NMR
Common Name:
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H38O8/c1-35-26-10-7-20(14-28(26)37-3)12-22(17-33)23-9-8-21(16-27(23)36-2)30-25(18-34)24-13-19(6-5-11-32)15-29(38-4)31(24)39-30/h7-10,13-16,22,25,30,32-34H,5-6,11-12,17-18H2,1-4H3/t22?,25-,30+/m1/s1
InChIKey: InChIKey=IDERMNZZTNBKSC-AHJAZPBISA-N
Formula: C31H38O8
Molecular Weight: 538.629801
Exact Mass: 538.256668
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Braca, A., De Tommasi, N., Morelli, I.I., Pizza, C. J Nat Prod (1999) 62, 1371-5
Species:
Notes: Family : Lignans, Type : Neolignans; 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) | 129.1 |
| 2 (CH) | 113 |
| 3 (C) | 147 |
| 4 (C) | 145 |
| 5 (C) | 140 |
| 6 (CH) | 117.6 |
| 7 (CH2) | 32 |
| 8 (CH2) | 35 |
| 9 (CH2) | 61 |
| 1' (C) | 134.5 |
| 2' (CH) | 112.9 |
| 3' (C) | 146.5 |
| 4' (C) | 122 |
| 5' (CH) | 115.8 |
| 6' (CH) | 119.3 |
| 7' (CH) | 88 |
| 8' (CH) | 55.5 |
| 9' (CH2) | 64.4 |
| 1'' (C) | 132 |
| 2'' (CH) | 113.8 |
| 3'' (C) | 146.7 |
| 4'' (C) | 142.8 |
| 5'' (CH) | 113.8 |
| 6'' (CH) | 115.3 |
| 7'' (CH2) | 35 |
| 8'' (CH) | 44 |
| 9'' (CH2) | 61.2 |
| 3a (CH3) | 55.8 |
| 3'a (CH3) | 56 |
| 3''a (CH3) | 56 |
| 4''a (CH3) | 56 |
