Spektraris NMR
Uredinorubin I
Common Name: Uredinorubin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H22O10/c1-10-6-12-20(16(33)7-10)28(39)30(40)18(35)5-2-13-19-11(9-29(13,30)27(12)38)8-17(34)23-24(19)26(37)22-15(32)4-3-14(31)21(22)25(23)36/h2-8,13,18,27,31-35,38,40H,9H2,1H3/t13-,18-,27+,29+,30?/m1/s1
InChIKey: InChIKey=GFXZZUIOUAYGTP-JHGAZYLISA-N
Formula: C30H22O10
Molecular Weight: 542.490823
Exact Mass: 542.121297
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Miethbauer, S., Gunther, W., Schmidtke, K.U., Heiser, I., Grafe, S., Gitter, B., Liebermann, B. J Nat Prod (2008) 71, 1371-5
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) | 159.1 |
| 2 (CH) | 130.5 |
| 3 (CH) | 130 |
| 4 (C) | 158.2 |
| 4a (C) | 114.2 |
| 5 (C) | 139.7 |
| 6 (C) | 156.3 |
| 7 (CH) | 121.9 |
| 8 (C) | 164.6 |
| 8a (C) | 115.8 |
| 9 (C) | 191.7 |
| 9a (C) | 113.6 |
| 10 (C) | 189 |
| 10a (C) | 129.9 |
| 13 (CH2) | 36.8 |
| 1' (C) | 165.2 |
| 2' (CH) | 118.7 |
| 3' (C) | 149.9 |
| 4' (CH) | 123.8 |
| 4'a (C) | 144.5 |
| 5' (CH) | 47 |
| 6' (CH) | 128 |
| 7' (CH) | 126.1 |
| 8' (CH) | 67.7 |
| 8'a (C) | 76.9 |
| 9' (C) | 201.8 |
| 9'a (C) | 112.3 |
| 10' (CH) | 73.7 |
| 10'a (C) | 51.1 |
| 13' (CH3) | 22 |
