Spektraris NMR
A-7884
Common Name: A-7884
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H42O14/c1-16-22(38)7-9-27(48-16)50-24-8-10-28(49-17(24)2)51-34-18(3)47-25(13-23(34)39)19-5-6-20-29(31(19)41)32(42)21-11-12-36(45)15-35(4,44)14-26(40)37(36,46)30(21)33(20)43/h5-7,9,11-12,16-18,23-25,27-28,34,39,41,44-46H,8,10,13-15H2,1-4H3/t16-,17-,18+,23+,24-,25+,27-,28-,34+,35-,36-,37-/m0/s1
InChIKey: InChIKey=WMKADRZYNROIIJ-AZTVFSFNSA-N
Formula: C37H42O14
Molecular Weight: 710.722409
Exact Mass: 710.257456
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Alvi, K.A., Baker, D.D., Stienecker, V., Hosken, M., Nair, B.G. J Antibiot (2000) 53, 496-501
Species:
Notes: Family : Aromatics, Type : Anthraquinones, Group : Angucyclines; 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) | 205.4 |
| 2 (CH2) | 50.6 |
| 3 (C) | 76.5 |
| 4 (CH2) | 43.6 |
| 4a (C) | 80.9 |
| 5 (CH) | 144.6 |
| 6 (CH) | 117.9 |
| 6a (C) | 139.1 |
| 7 (C) | 188.3 |
| 7a (C) | 114.3 |
| 8 (C) | 158.5 |
| 9 (C) | 138.5 |
| 10 (CH) | 134.1 |
| 11 (CH) | 120.2 |
| 11a (C) | 130.6 |
| 12 (C) | 182.5 |
| 12a (C) | 138.5 |
| 12b (C) | 77.8 |
| 13 (CH3) | 30.6 |
| 1' (CH) | 71.4 |
| 2' (CH2) | 39.1 |
| 3' (CH) | 71.8 |
| 4' (CH) | 89.3 |
| 5' (CH) | 74.9 |
| 6' (CH3) | 18.4 |
| 1'' (CH) | 99.9 |
| 2'' (CH2) | 25.5 |
| 3'' (CH2) | 24.7 |
| 4'' (CH) | 74.9 |
| 5'' (CH) | 68.2 |
| 6'' (CH3) | 17.4 |
| 1''' (CH) | 95.7 |
| 2''' (CH) | 143.2 |
| 3''' (CH) | 127.9 |
| 4''' (C) | 197 |
| 5''' (CH) | 71.1 |
| 6''' (CH3) | 15.6 |
