Spektraris NMR
Common Name:
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H34O15/c1-39-19-9-7-16(11-20(19)40-2)8-10-23(32)42-14-31(38)15-43-30(27(31)36)41-13-22-24(33)25(34)26(35)29(46-22)45-21-12-17-5-3-4-6-18(17)44-28(21)37/h3-12,22,24-27,29-30,33-36,38H,13-15H2,1-2H3/b10-8+/t22-,24-,25+,26-,27+,29-,30-,31-/m1/s1
InChIKey: InChIKey=AXVJCKHWSQJFDQ-ZPHGVOGCSA-N
Formula: C31H34O15
Molecular Weight: 646.593872
Exact Mass: 646.18977
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Lin, L.J., Lin, L.Z., Ruangrungsi, N., Cordell, G. Phytochemistry (1993) 34, 825-30
Species:
Notes: Family : Chromans, Type : Coumarins, Group : Coumarins; 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) | 159.9 |
| 3 (C) | 143.1 |
| 4 (CH) | 120.9 |
| 5 (CH) | 128.8 |
| 6 (CH) | 126.4 |
| 7 (CH) | 130.7 |
| 8 (CH) | 117.2 |
| 9 (C) | 151.5 |
| 10 (C) | 121 |
| 1' (CH) | 102.6 |
| 2' (CH) | 74.6 |
| 3' (CH) | 77.5 |
| 4' (CH) | 71.6 |
| 5' (CH) | 77.4 |
| 6' (CH2) | 68.6 |
| 1'' (CH) | 110.7 |
| 2'' (CH) | 78.7 |
| 3'' (C) | 79.1 |
| 4'' (CH2) | 75.2 |
| 5'' (CH2) | 67.5 |
| 1''' (C) | 126.6 |
| 2''' (CH) | 107.1 |
| 3''' (C) | 149.6 |
| 4''' (C) | 139.8 |
| 5''' (CH) | 149.6 |
| 6''' (CH) | 107.1 |
| 7''' (CH) | 147.7 |
| 8''' (CH) | 115.6 |
| 9''' (C) | 168.9 |
| 3'''a (CH3) | 57 |
| 4'''a (CH3) | 57 |
