Spektraris NMR
Edulirin B
Common Name: Edulirin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H40N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)35(42)29-24(18-25-31(32(29)44-4)46-19-45-25)47-36(30,34(35)41)22-12-14-23(43-3)15-13-22/h5-7,9-10,12-15,18,20,26,28,30,34,41-42H,8,11,16-17,19H2,1-4H3,(H,37,39)/t26?,28-,30+,34?,35-,36+/m0/s1
InChIKey: InChIKey=OGUVNAOFGVQDDN-NBJZYPCDSA-N
Formula: C36H40N2O9
Molecular Weight: 644.712253
Exact Mass: 644.273381
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) | 87.4 |
| 3 (CH) | 57.7 |
| 4 (CH) | 58.2 |
| 5 (C) | 84.1 |
| 6 (C) | 141 |
| 7 (C) | 132.2 |
| 8 (C) | 150.9 |
| 9 (CH) | 95.2 |
| 10 (C) | 147.4 |
| 11 (C) | 111.2 |
| 12 (CH) | 81.7 |
| 1' (C) | 130.2 |
| 2' (CH) | 129.5 |
| 3' (CH) | 113.7 |
| 4' (C) | 160.7 |
| 5' (CH) | 113.7 |
| 6' (CH) | 129.5 |
| 1'' (C) | 138.9 |
| 2'' (CH) | 130.1 |
| 3'' (CH) | 129.1 |
| 4'' (CH) | 128.2 |
| 5'' (CH) | 129.1 |
| 6'' (CH) | 130.1 |
| 3a (C) | 171.3 |
| 3b (CH) | 64.2 |
| 3c (CH2) | 34.2 |
| 3d (CH2) | 21.4 |
| 3e (CH2) | 46.6 |
| 3f (C) | 175 |
| 3g (CH2) | 45.9 |
| 3h (CH) | 27.2 |
| 3i (CH3) | 23.1 |
| 3ha (CH3) | 22.6 |
| 6a (CH3) | 59.8 |
| 7a (CH2) | 102.5 |
| 4'a (CH3) | 55.7 |
