Spektraris NMR
Pluraflavins E
Common Name: Pluraflavins E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H41NO14/c1-13-29(41)22(40)12-25(49-13)51-33-14(2)48-23(10-20(33)37(5)6)16-7-8-17-27(31(16)43)32(44)28-18(30(17)42)9-19(35(45)46)26-21(39)11-24(50-34(26)28)36(4,47)15(3)38/h7-9,11,13-15,20,22-23,25,29,33,38,40-41,43,47H,10,12H2,1-6H3,(H,45,46)/t13-,14-,15?,20-,22-,23+,25+,29+,33+,36?/m1/s1
InChIKey: InChIKey=ZYXXEVMMVYWSDB-YUADSUFBSA-N
Formula: C36H41N1O14
Molecular Weight: 711.710475
Exact Mass: 711.252705
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Vertesy, L., Barbone, F.P., Cashmen, E., Decker, H., Ehrlich, K., Jordan, B., Knauf, M., Schummer, D., Segeth, M.P., Wink, J., Seibert, G. J Antibiot (2001) 54, 718-29
Species:
Notes: Family : Aromatics, Type : Anthraquinones, Group : Pluramycins; 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 |
|---|---|
| 2 (C) | 176.48 |
| 3 (CH) | 110.3 |
| 4 (C) | 178.39 |
| 4a (C) | 124.69 |
| 5 (C) | 149.56 |
| 6 (CH) | 121.17 |
| 6a (C) | 138.95 |
| 7 (C) | 182.4 |
| 7a (C) | 133.21 |
| 8 (CH) | 119.82 |
| 9 (CH) | 135.61 |
| 10 (C) | 137.04 |
| 11 (C) | 161.33 |
| 11a (C) | 118.04 |
| 12 (C) | 189.21 |
| 12a (C) | 121.59 |
| 12b (C) | 156.86 |
| 13 (C) | 175.28 |
| 14 (C) | 77.69 |
| 15 (CH3) | 23.78 |
| 16 (CH) | 72.61 |
| 17 (CH3) | 17.09 |
| 1' (CH) | 70.34 |
| 2' (CH2) | 27.35 |
| 3' (CH) | 64.88 |
| 4' (CH) | 75.22 |
| 5' (CH) | 72.29 |
| 6' (CH3) | 18.25 |
| 1'' (CH) | 101.4 |
| 2'' (CH2) | 33.43 |
| 3'' (CH) | 66.61 |
| 4'' (CH) | 72.03 |
| 5'' (CH) | 69.5 |
| 6'' (CH3) | 17.52 |
| 3'a (CH3) | 42.5 |
| 3'b (CH3) | 42.5 |
