Spektraris NMR
Pluraflavins A
Common Name: Pluraflavins A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C43H54N2O14/c1-17-35(48)27(47)14-30(55-17)58-39-18(2)54-28(12-25(39)45(7)8)22-9-10-23-33(37(22)50)38(51)34-24(36(23)49)11-21(16-53-31-15-42(5,44)41(52)19(3)56-31)32-26(46)13-29(57-40(32)34)43(6)20(4)59-43/h9-11,13,17-20,25,27-28,30-31,35,39,41,47-48,50,52H,12,14-16,44H2,1-8H3/t17-,18-,19+,20?,25-,27-,28+,30+,31-,35+,39+,41-,42+,43?/m1/s1
InChIKey: InChIKey=OHQJVUUBNSMDMH-BCPSSJNQSA-N
Formula: C43H54N2O14
Molecular Weight: 822.895599
Exact Mass: 822.357504
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) | 168.39 |
| 3 (CH) | 111.95 |
| 4 (C) | 180.25 |
| 4a (C) | 126.08 |
| 5 (C) | 150.44 |
| 6 (CH) | 121.34 |
| 6a (C) | 138.34 |
| 7 (C) | 182.68 |
| 7a (C) | 133.23 |
| 8 (CH) | 120.05 |
| 9 (CH) | 135.63 |
| 10 (C) | 137.35 |
| 11 (C) | 161.06 |
| 11a (C) | 118.14 |
| 12 (C) | 189.12 |
| 12a (C) | 122 |
| 12b (C) | 157.66 |
| 13 (CH2) | 70.83 |
| 14 (C) | 61.17 |
| 15 (CH3) | 20.24 |
| 16 (CH) | 63.69 |
| 17 (CH3) | 13.69 |
| 1' (CH) | 70.23 |
| 2' (CH2) | 28 |
| 3' (CH) | 65.19 |
| 4' (CH) | 75.13 |
| 5' (CH) | 72.55 |
| 6' (CH3) | 18.09 |
| 1'' (CH) | 101.39 |
| 2'' (CH2) | 33.4 |
| 3'' (CH) | 66.61 |
| 4'' (CH) | 71.98 |
| 5'' (CH) | 69.52 |
| 6'' (CH3) | 17.51 |
| 1''' (CH) | 98.9 |
| 2''' (CH2) | 37.24 |
| 3''' (C) | 58.32 |
| 4''' (CH) | 71.15 |
| 5''' (CH) | 70.44 |
| 6''' (CH3) | 17.21 |
| 3'a (CH3) | 41.65 |
| 3'b (CH3) | 43.24 |
| 3'''a (CH3) | 24.57 |
