Spektraris NMR
Uredinorubin II
Common Name: Uredinorubin II
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H22O9/c1-11-7-14-22(17(32)8-11)28(38)30(39)19(34)6-5-15-20-12(10-29(15,30)27(14)37)9-18(33)23-24(20)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,19,27,31-34,37,39H,10H2,1H3/t15-,19-,27+,29+,30?/m1/s1
InChIKey: InChIKey=HBMRSLQYJBXZBW-XISTVOSQSA-N
Formula: C30H22O9
Molecular Weight: 526.491418
Exact Mass: 526.126382
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) | 164.2 |
| 2 (CH) | 124.9 |
| 3 (CH) | 137.8 |
| 4 (CH) | 120.1 |
| 4a (C) | 135.3 |
| 5 (C) | 139.6 |
| 6 (C) | 156.4 |
| 7 (CH) | 121.5 |
| 8 (C) | 164.4 |
| 8a (C) | 115.7 |
| 9 (C) | 193.7 |
| 9a (C) | 116.9 |
| 10 (C) | 183.4 |
| 10a (C) | 129.8 |
| 13 (CH2) | 36.9 |
| 1' (C) | 165.2 |
| 2' (CH) | 118.7 |
| 3' (C) | 149.8 |
| 4' (CH) | 123.7 |
| 4'a (C) | 144.5 |
| 5' (CH) | 46.8 |
| 6' (CH) | 128.1 |
| 7' (CH) | 125.9 |
| 8' (CH) | 67.8 |
| 8'a (C) | 76.9 |
| 9' (C) | 201.9 |
| 9'a (C) | 112.3 |
| 10' (CH) | 73.7 |
| 10'a (C) | 51.2 |
| 13' (CH3) | 21.09 |
