Spektraris NMR
Pluraflavins B
Common Name: Pluraflavins B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C43H56N2O15/c1-17-35(49)27(48)14-30(57-17)60-39-18(2)56-28(12-25(39)45(7)8)22-9-10-23-33(37(22)51)38(52)34-24(36(23)50)11-21(16-55-31-15-42(5,44)41(53)19(3)58-31)32-26(47)13-29(59-40(32)34)43(6,54)20(4)46/h9-11,13,17-20,25,27-28,30-31,35,39,41,46,48-49,51,53-54H,12,14-16,44H2,1-8H3/t17-,18-,19+,20?,25-,27-,28+,30+,31-,35+,39+,41-,42+,43?/m1/s1
InChIKey: InChIKey=NXVFOCZKPDWDTH-BCPSSJNQSA-N
Formula: C43H56N2O15
Molecular Weight: 840.910886
Exact Mass: 840.368069
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) | 176.38 |
| 3 (CH) | 111.1 |
| 4 (C) | 181.26 |
| 4a (C) | 125.96 |
| 5 (C) | 150.43 |
| 6 (CH) | 121.03 |
| 6a (C) | 138.12 |
| 7 (C) | 182.66 |
| 7a (C) | 133.16 |
| 8 (CH) | 120.04 |
| 9 (CH) | 135.52 |
| 10 (C) | 137.44 |
| 11 (C) | 161.02 |
| 11a (C) | 118.01 |
| 12 (C) | 189.24 |
| 12a (C) | 121.89 |
| 12b (C) | 157.41 |
| 13 (CH2) | 70.83 |
| 14 (C) | 77.67 |
| 15 (CH3) | 23.9 |
| 16 (CH) | 72.61 |
| 17 (CH3) | 17 |
| 1' (CH) | 70.13 |
| 2' (CH2) | 27.74 |
| 3' (CH) | 65.14 |
| 4' (CH) | 75.02 |
| 5' (CH) | 72.61 |
| 6' (CH3) | 18.15 |
| 1'' (CH) | 101.38 |
| 2'' (CH2) | 33.42 |
| 3'' (CH) | 66.59 |
| 4'' (CH) | 71.97 |
| 5'' (CH) | 69.52 |
| 6'' (CH3) | 17.49 |
| 1''' (CH) | 98.87 |
| 2''' (CH2) | 37.2 |
| 3''' (C) | 58.39 |
| 4''' (CH) | 71.08 |
| 5''' (CH) | 70.42 |
| 6''' (CH3) | 17.19 |
| 3'a (CH3) | 41.4 |
| 3'b (CH3) | 43.3 |
| 3'''a (CH3) | 24.45 |
