| SpectraBase Compound ID | 6lNA8bAIjxj |
|---|---|
| InChI | InChI=1S/C39H42N2O9/c1-25-14-15-31-38(4,49-31)21-30(47-35(43)27-12-8-18-40-22-27)33-29(37(2,3)50-45)16-17-39(33,24-46-34(42)26-10-6-5-7-11-26)32(20-25)48-36(44)28-13-9-19-41-23-28/h5-13,16,18-20,22-23,30-33,45H,14-15,17,21,24H2,1-4H3/b25-20+/t30-,31+,32+,33-,38+,39+/m1/s1 |
| InChIKey | FDAHWIIHUAQTGL-CLODEBEQSA-N |
| Mol Weight | 682.8 g/mol |
| Molecular Formula | C39H42N2O9 |
| Exact Mass | 682.289031 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 52kMocP2nwR |
|---|---|
| Name | NIGELLAMINE-B2 |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H42N2O9 |
| InChI | InChI=1S/C39H42N2O9/c1-25-14-15-31-38(4,49-31)21-30(47-35(43)27-12-8-18-40-22-27)33-29(37(2,3)50-45)16-17-39(33,24-46-34(42)26-10-6-5-7-11-26)32(20-25)48-36(44)28-13-9-19-41-23-28/h5-13,16,18-20,22-23,30-33,45H,14-15,17,21,24H2,1-4H3/b25-20+/t30-,31+,32+,33-,38+,39+/m1/s1 |
| InChIKey | FDAHWIIHUAQTGL-CLODEBEQSA-N |
| Literature Reference Author | T.MORIKAWA,F.XU,Y.KASHIMA,H.MATSUDA,K.NINOMIYA,M.YOSHIKAWA |
| Literature Reference Citation | ORG.LETTERS,6,869(2004) |
| Literature Reference DOI | 10.1021/ol036239c |
| Molecular Weight | 682.770 g/mol |
| Sample ID | 50185 |
| Solvent | CDCl3 |