Spektraris NMR
Arctiin
Common Name: Arctiin
Synonyms: Arctiin
CAS Registry Number:
InChI: InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1
InChIKey: InChIKey=XOJVHLIYNSOZOO-SWOBOCGESA-N
Formula: C27H34O11
Molecular Weight: 534.553309
Exact Mass: 534.210112
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Umehara, K., Sugawa, A., Kuroyanagi, M., Ueno, A., Taki, T. Chem Pharm Bull (1993) 41, 1774-9
Species:
Notes: Family : Lignans, Type : Lignans, Group : Dibenzylbutyrolactones; 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) | 133.8 |
| 2 (CH) | 113.4 |
| 3 (C) | 150.2 |
| 4 (C) | 150.4 |
| 5 (CH) | 117.6 |
| 6 (CH) | 122.5 |
| 7 (CH2) | 34.9 |
| 8 (CH) | 46.8 |
| 9 (C) | 178.9 |
| 1' (C) | 132.1 |
| 2' (CH) | 112.8 |
| 3' (C) | 148.9 |
| 4' (C) | 146.5 |
| 5' (CH) | 114.7 |
| 6' (CH) | 121.4 |
| 7' (CH2) | 38.3 |
| 8' (CH) | 42 |
| 9' (CH2) | 71.6 |
| 1'' (CH) | 102.6 |
| 2'' (CH) | 74.6 |
| 3'' (CH) | 77.7 |
| 4'' (CH) | 71.1 |
| 5'' (CH) | 77.6 |
| 6'' (CH2) | 62.5 |
| 3a (CH3) | 56 |
| 3'a (CH3) | 56.1 |
| 4'a (CH3) | 56.4 |
