Spektraris NMR
3-O-(E-3-Hydroxymethylbut-2-enyl)-emodin
Common Name: 3-O-(E-3-Hydroxymethylbut-2-enyl)-emodin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H18O6/c1-10(9-21)3-4-26-12-7-14-18(16(23)8-12)20(25)17-13(19(14)24)5-11(2)6-15(17)22/h3,5-8,21-23H,4,9H2,1-2H3/b10-3+
InChIKey: InChIKey=ODMZVWPIDGYXBZ-XCVCLJGOSA-N
Formula: C20H18O6
Molecular Weight: 354.354081
Exact Mass: 354.110338
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Bilia, A.R.,Yusuf, A.W.,Braca, A.,Keita, A.,Morelli, I. J Nat Prod (2000) 63, 16-21
Species:
Notes: Family : Aromatics, Type : Anthraquinones, Group : Anthraquinones; 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) | 165.7 |
| 2 (CH) | 124.8 |
| 3 (C) | 148.8 |
| 4 (CH) | 118.8 |
| 4a (C) | 136 |
| 5 (CH) | 108.1 |
| 6 (C) | 162.6 |
| 7 (CH) | 109.3 |
| 8 (C) | 166.2 |
| 8a (C) | 111 |
| 9 (C) | 192 |
| 9a (C) | 114.2 |
| 10 (C) | 181.6 |
| 10a (C) | 133.8 |
| 3a (CH2) | 65.7 |
| 3b (CH) | 121.6 |
| 3c (C) | 140 |
| 3d (CH3) | 15 |
| 3e (CH2) | 68.5 |
| 6a (CH3) | 22.4 |
