| SpectraBase Compound ID | IxTNHXO1WL3 |
|---|---|
| InChI | InChI=1S/C40H43NO9/c1-26-17-18-32-39(4,49-32)23-31(47-37(44)29-16-11-21-41-24-29)34-30(38(2,3)50-45)19-20-40(34,25-46-35(42)27-12-7-5-8-13-27)33(22-26)48-36(43)28-14-9-6-10-15-28/h5-16,19,21-22,24,31-34,45H,17-18,20,23,25H2,1-4H3/b26-22+/t31-,32+,33+,34-,39+,40+/m1/s1 |
| InChIKey | XIMCRDWINCBROY-ISLODTMRSA-N |
| Mol Weight | 681.8 g/mol |
| Molecular Formula | C40H43NO9 |
| Exact Mass | 681.293782 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CWOa2fJCbqb |
|---|---|
| Name | NIGELLAMINE-B1 |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C40H43NO9 |
| InChI | InChI=1S/C40H43NO9/c1-26-17-18-32-39(4,49-32)23-31(47-37(44)29-16-11-21-41-24-29)34-30(38(2,3)50-45)19-20-40(34,25-46-35(42)27-12-7-5-8-13-27)33(22-26)48-36(43)28-14-9-6-10-15-28/h5-16,19,21-22,24,31-34,45H,17-18,20,23,25H2,1-4H3/b26-22+/t31-,32+,33+,34-,39+,40+/m1/s1 |
| InChIKey | XIMCRDWINCBROY-ISLODTMRSA-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 | 681.783 g/mol |
| Sample ID | 50184 |
| Solvent | CDCl3 |