| SpectraBase Compound ID | CWB4ScKkj8I |
|---|---|
| InChI | InChI=1S/C36H44N2O7/c1-6-9-31(39)42-22-36-15-14-27(23(2)3)32(36)28(43-33(40)25-10-7-16-37-20-25)19-35(5)29(45-35)13-12-24(4)18-30(36)44-34(41)26-11-8-17-38-21-26/h7-8,10-11,16-18,20-21,28-30,32H,6,9,12-15,19,22H2,1-5H3/b24-18+/t28-,29-,30+,32-,35+,36+/m1/s1 |
| InChIKey | JZFHYGAGQUMBJU-FHZWNXKMSA-N |
| Mol Weight | 616.8 g/mol |
| Molecular Formula | C36H44N2O7 |
| Exact Mass | 616.314852 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | CbRVzcNdwAg |
|---|---|
| Name | Nigellamine A4 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C36H44N2O7 |
| InChI | InChI=1S/C36H44N2O7/c1-6-9-31(39)42-22-36-15-14-27(23(2)3)32(36)28(43-33(40)25-10-7-16-37-20-25)19-35(5)29(45-35)13-12-24(4)18-30(36)44-34(41)26-11-8-17-38-21-26/h7-8,10-11,16-18,20-21,28-30,32H,6,9,12-15,19,22H2,1-5H3/b24-18+/t28-,29-,30+,32-,35+,36+/m1/s1 |
| InChIKey | JZFHYGAGQUMBJU-FHZWNXKMSA-N |
| Molecular Weight | 616.755 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)CCC)(OC(c1cnccc1)=O)[H])C)[H])C |
| SPLASH | splash10-00di-0900000000-74e6e8a868b126f27c55 |
| Source of Spectrum | E2-52-497-2 |
| Wiley ID | 1556409 |