Spektraris NMR
Scopoletin 7-O-β-D-sophoroside
Common Name: Scopoletin 7-O-β-D-sophoroside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H28O14/c1-31-10-4-8-2-3-14(25)32-9(8)5-11(10)33-22-20(18(29)16(27)13(7-24)35-22)36-21-19(30)17(28)15(26)12(6-23)34-21/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13-,15-,16-,17+,18+,19-,20-,21+,22-/m1/s1
InChIKey: InChIKey=QJGJAMWLRCWSIH-MSGOSAFOSA-N
Formula: C22H28O14
Molecular Weight: 516.4502
Exact Mass: 516.147906
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Mohamed, M.A., Marzouk, M.S., Moharram, F.A., ElSayed, M.M., Baiuomy, A.R. Phytochemistry (2005) 66, 2780-6
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) | 161.2 |
| 3 (CH) | 113.96 |
| 4 (CH) | 144.89 |
| 5 (CH) | 110.46 |
| 6 (C) | 146.69 |
| 7 (C) | 150.59 |
| 8 (CH) | 103.6 |
| 9 (C) | 112.97 |
| 10 (C) | 149.59 |
| 1' (CH) | 100.37 |
| 2' (CH) | 81.25 |
| 3' (CH) | 74.13 |
| 4' (CH) | 70.31 |
| 5' (CH) | 77.45 |
| 6' (CH2) | 61.34 |
| 1'' (CH) | 103.72 |
| 2'' (CH) | 73.77 |
| 3'' (CH) | 77.23 |
| 4'' (CH) | 71 |
| 5'' (CH) | 77.75 |
| 6'' (CH2) | 61.79 |
| 6a (CH3) | 56.78 |
