Spektraris NMR
19,20-Dehydroedulirin A
Common Name: 19,20-Dehydroedulirin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H38N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)36(22-12-14-23(43-3)15-13-22)34(41)35(30,42)29-24(47-36)18-25-31(32(29)44-4)46-19-45-25/h5-7,9-10,12-15,17-18,26,28,30,34,41-42H,8,11,16,19H2,1-4H3,(H,37,39)/t26?,28-,30+,34?,35-,36-/m1/s1
InChIKey: InChIKey=IJAPXRMOHJNENE-ZYRYLFSCSA-N
Formula: C36H38N2O9
Molecular Weight: 642.696371
Exact Mass: 642.257731
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) | 89.6 |
| 3 (CH) | 58.8 |
| 4 (CH) | 63.2 |
| 5 (C) | 83.5 |
| 6 (C) | 142.5 |
| 7 (C) | 131.6 |
| 8 (C) | 151 |
| 9 (CH) | 93.6 |
| 10 (C) | 148.8 |
| 11 (C) | 109.9 |
| 12 (CH) | 81.2 |
| 1' (C) | 132.1 |
| 2' (CH) | 131.4 |
| 3' (CH) | 113.2 |
| 4' (C) | 159.8 |
| 5' (CH) | 113.2 |
| 6' (CH) | 131.4 |
| 1'' (C) | 142.8 |
| 2'' (CH) | 131.6 |
| 3'' (CH) | 128.7 |
| 4'' (CH) | 126.8 |
| 5'' (CH) | 128.7 |
| 6'' (CH) | 131.6 |
| 4a (C) | 167.8 |
| 4b (CH) | 64.4 |
| 4c (CH2) | 35.2 |
| 4d (CH2) | 22.1 |
| 4e (CH2) | 47.1 |
| 4f (C) | 172 |
| 4g (CH) | 119.4 |
| 4h (C) | 152.9 |
| 4i (CH3) | 20.2 |
| 4j (CH3) | 27.4 |
| 6a (CH3) | 60.8 |
| 7a (CH2) | 102.3 |
| 4'a (CH3) | 55.4 |
