Spektraris NMR
Caeroleoramulain
Common Name: Caeroleoramulain
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H24O9/c1-11-6-15-25(20(34)7-11)29(38)39-28-19(33)3-2-16-22-12(10-30(16,28)27(15)37)8-21(35)24-14(22)9-13-17(31)4-5-18(32)23(13)26(24)36/h2-3,5-9,16,19,23,27-28,32-35,37H,4,10H2,1H3/t16-,19-,23?,27+,28?,30+/m1/s1
InChIKey: InChIKey=WAZPYJGVCJWTCM-RJQNGQPVSA-N
Formula: C30H24O9
Molecular Weight: 528.507299
Exact Mass: 528.142032
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) | 169.4 |
| 2 (CH) | 140.4 |
| 3 (CH2) | 140.7 |
| 4 (C) | 183.8 |
| 4a (C) | 128 |
| 5 (C) | 136.7 |
| 6 (C) | 150.7 |
| 7 (CH) | 113.1 |
| 8 (C) | 158.9 |
| 8a (C) | 107.7 |
| 9 (C) | 185.4 |
| 9a (CH) | 113.6 |
| 10a (C) | 119.3 |
| 10 (CH) | 130.7 |
| 13 (CH2) | 41.3 |
| 1' (CH) | 45.6 |
| 2' (CH) | 129.2 |
| 3' (CH) | 126.3 |
| 4' (CH) | 64.5 |
| 5' (CH) | 79.9 |
| 6' (C) | 53 |
| 7' (CH) | 78.5 |
| 8' (C) | 142.2 |
| 9' (CH) | 116.7 |
| 10' (C) | 143.6 |
| 11' (CH) | 116.9 |
| 12' (C) | 157.2 |
| 13' (C) | 112 |
| 14' (C) | 168.6 |
| 15' (CH3) | 22 |
