Spektraris NMR
Edulirin A 10-O-acetate
Common Name: Edulirin A 10-O-acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H42N2O10/c1-21(2)18-29(42)39-28-12-9-17-40(28)35(43)32-30(23-10-7-6-8-11-23)38(24-13-15-25(45-4)16-14-24)36(49-22(3)41)37(32,44)31-26(50-38)19-27-33(34(31)46-5)48-20-47-27/h6-8,10-11,13-16,19,21,28,30,32,36,44H,9,12,17-18,20H2,1-5H3,(H,39,42)/t28?,30-,32+,36?,37-,38-/m1/s1
InChIKey: InChIKey=CKBNTTYCPYJUBL-YXZWEMSOSA-N
Formula: C38H42N2O10
Molecular Weight: 686.749011
Exact Mass: 686.283946
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Kim, S., Chin, Y.W., Su, B.N., Riswan, S., Kardono, L.B., Afriastini, J.J., Chai, H., Farnsworth, N.R., Cordell, G.A., Swanson, S.M., Kinghorn, A.D. J Nat Prod (2006) 69, 1769-75
Species:
Notes: Family : Flavonoids, Type : Flavaglines; 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) | 89 |
| 3 (CH) | 58.1 |
| 4 (CH) | 63.8 |
| 5 (C) | 82.9 |
| 6 (C) | 142.3 |
| 7 (C) | 131.7 |
| 8 (C) | 151.3 |
| 9 (CH) | 93.6 |
| 10 (C) | 148.5 |
| 11 (C) | 109.3 |
| 12 (CH) | 81.2 |
| 1' (C) | 130.3 |
| 2' (CH) | 130.8 |
| 3' (CH) | 113.8 |
| 4' (C) | 160.3 |
| 5' (CH) | 113.8 |
| 6' (CH) | 130.8 |
| 1'' (C) | 142.3 |
| 2'' (CH) | 131.1 |
| 3'' (CH) | 129.2 |
| 4'' (CH) | 127.4 |
| 5'' (CH) | 129.2 |
| 6'' (CH) | 131.1 |
| 4a (C) | 171 |
| 4b (CH) | 64.8 |
| 4c (CH2) | 35.1 |
| 4d (CH2) | 21.9 |
| 4e (CH2) | 47 |
| 4f (C) | 173.7 |
| 4g (CH2) | 46.1 |
| 4h (CH) | 27.2 |
| 4i (CH3) | 23.2 |
| 4j (CH3) | 22.4 |
| 6a (CH3) | 60.9 |
| 7a (CH2) | 102.4 |
| 12a (C) | 171.9 |
| 12b (CH3) | 21.5 |
| 4'a (CH3) | 55.5 |
