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: DMSO-d6
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) | 165.62 |
| 3 (CH) | 110.39 |
| 4 (C) | 177.56 |
| 4a (C) | 124.33 |
| 5 (C) | 148.22 |
| 6 (CH) | 119.05 |
| 6a (C) | 136.28 |
| 7 (C) | 181.12 |
| 7a (C) | 131.18 |
| 8 (CH) | 118.29 |
| 9 (CH) | 134.41 |
| 10 (C) | 135.79 |
| 11 (C) | 159.39 |
| 11a (C) | 116.43 |
| 12 (C) | 187.39 |
| 12a (C) | 120.35 |
| 12b (C) | 155.5 |
| 13 (CH2) | 68.48 |
| 14 (C) | 59.35 |
| 15 (CH3) | 19.32 |
| 16 (CH) | 61.61 |
| 17 (CH3) | 12.93 |
| 1' (CH) | 68.21 |
| 2' (CH2) | 24.79 |
| 3' (CH) | 62.19 |
| 4' (CH) | 71.88 |
| 5' (CH) | 70.22 |
| 6' (CH3) | 17.54 |
| 1'' (CH) | 98.89 |
| 2'' (CH2) | 32.07 |
| 3'' (CH) | 64.17 |
| 4'' (CH) | 70.13 |
| 5'' (CH) | 67.05 |
| 6'' (CH3) | 16.94 |
| 1''' (CH) | 96.57 |
| 2''' (CH2) | 35.5 |
| 3''' (C) | 56.33 |
| 4''' (CH) | 68.65 |
| 5''' (CH) | 68.19 |
| 6''' (CH3) | 16.75 |
| 3'a (CH3) | 42.14 |
| 3'b (CH3) | 39.25 |
| 3'''a (CH3) | 23.69 |
