![3-{[4-(4-methylphenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0²,⁶]dec-8-en-1-yl]methyl}-1-(2-phenylethyl)thiourea](/api/spectrum/86EuekjV9jp/structure.png?h=300&w=458 "3-{[4-(4-methylphenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0²,⁶]dec-8-en-1-yl]methyl}-1-(2-phenylethyl)thiourea")
| SpectraBase Compound ID | 44pIBDVQXRY |
|---|---|
| InChI | InChI=1S/C25H25N3O3S/c1-16-7-9-18(10-8-16)28-22(29)20-19-11-13-25(31-19,21(20)23(28)30)15-27-24(32)26-14-12-17-5-3-2-4-6-17/h2-11,13,19-21H,12,14-15H2,1H3,(H2,26,27,32)/t19-,20-,21+,25-/m0/s1 |
| InChIKey | ZGNLMBQXTPQDPA-HULNYRCFSA-N |
| Mol Weight | 447.55 g/mol |
| Molecular Formula | C25H25N3O3S |
| Exact Mass | 447.161663 g/mol |
1H Nuclear Magnetic Resonance (NMR) Spectrum
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| SpectraBase Spectrum ID | 86EuekjV9jp |
|---|---|
| Name | 3-{[4-(4-methylphenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0²,⁶]dec-8-en-1-yl]methyl}-1-(2-phenylethyl)thiourea |
| Copyright | Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 447.161662848 u |
| Formula | C25H25N3O3S |
| InChI | InChI=1S/C25H25N3O3S/c1-16-7-9-18(10-8-16)28-22(29)20-19-11-13-25(31-19,21(20)23(28)30)15-27-24(32)26-14-12-17-5-3-2-4-6-17/h2-11,13,19-21H,12,14-15H2,1H3,(H2,26,27,32)/t19-,20-,21+,25-/m0/s1 |
| InChIKey | ZGNLMBQXTPQDPA-HULNYRCFSA-N |
| Molecular Weight | 447.553 g/mol |
| NMR Offset | 18.0059 |
| NMR Spectrometer Frequency | 300.135 |
| Observed nucleus | 1H |
| Sample State | Soluted |
| Sample_ID | 1H_CB_2020_5745 |
| Solvent | DMSO-d6 |
| Source | Vendor ID: NMR/13218805 |
| Temperature | 23.85 °C |