| SpectraBase Compound ID | JG2iG9SDbRg |
|---|---|
| InChI | InChI=1S/C40H44N2O7/c1-26(2)31-16-17-40(25-46-35(43)21-28-10-6-5-7-11-28)34(48-38(45)30-13-9-19-42-24-30)20-27(3)14-15-33-39(4,49-33)22-32(36(31)40)47-37(44)29-12-8-18-41-23-29/h5-13,18-20,23-24,32-34,36H,14-17,21-22,25H2,1-4H3/b27-20+/t32-,33-,34+,36-,39+,40+/m1/s1 |
| InChIKey | ISDXMFLGMQJRBT-YOJNSCNXSA-N |
| Mol Weight | 664.8 g/mol |
| Molecular Formula | C40H44N2O7 |
| Exact Mass | 664.314852 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DRgXmbJsf2H |
|---|---|
| Name | Nigellamine A5 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C40H44N2O7 |
| InChI | InChI=1S/C40H44N2O7/c1-26(2)31-16-17-40(25-46-35(43)21-28-10-6-5-7-11-28)34(48-38(45)30-13-9-19-42-24-30)20-27(3)14-15-33-39(4,49-33)22-32(36(31)40)47-37(44)29-12-8-18-41-23-29/h5-13,18-20,23-24,32-34,36H,14-17,21-22,25H2,1-4H3/b27-20+/t32-,33-,34+,36-,39+,40+/m1/s1 |
| InChIKey | ISDXMFLGMQJRBT-YOJNSCNXSA-N |
| Molecular Weight | 664.799 g/mol |
| SMILES | [C@@]12(O[C@@]2(CC\C(=C\[C@@]([C@@]2([C@@]([C@@](C1)(OC(c1cnccc1)=O)[H])(C(CC2)=C(C)C)[H])COC(=O)Cc1ccccc1)(OC(c1cnccc1)=O)[H])C)[H])C |
| SPLASH | splash10-00di-1900000000-c14c35767c6f9c78e45d |
| Source of Spectrum | E2-52-497-3 |
| Wiley ID | 1556408 |