SpectraBase Compound ID | 3mDFS79wCu7 |
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InChI | InChI=1S/C23H20ClN3O3S/c1-13-5-7-16(8-6-13)27-20(28)18-17-9-10-23(30-17,19(18)21(27)29)12-25-22(31)26-15-4-2-3-14(24)11-15/h2-11,17-19H,12H2,1H3,(H2,25,26,31)/t17-,18-,19+,23-/m0/s1 |
InChIKey | VRENHHWLKYOLMR-XWQURZDVSA-N |
Mol Weight | 453.94 g/mol |
Molecular Formula | C23H20ClN3O3S |
Exact Mass | 453.09139 g/mol |
SpectraBase Spectrum ID | 6AjUEQIylnJ |
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Name | 1-(3-chlorophenyl)-3-{[4-(4-methylphenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0²,⁶]dec-8-en-1-yl]methyl}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 | 453.091390387 u |
Formula | C23H20ClN3O3S |
InChI | InChI=1S/C23H20ClN3O3S/c1-13-5-7-16(8-6-13)27-20(28)18-17-9-10-23(30-17,19(18)21(27)29)12-25-22(31)26-15-4-2-3-14(24)11-15/h2-11,17-19H,12H2,1H3,(H2,25,26,31)/t17-,18-,19+,23-/m0/s1 |
InChIKey | VRENHHWLKYOLMR-XWQURZDVSA-N |
Molecular Weight | 453.944 g/mol |
NMR Offset | 18.0068 |
NMR Spectrometer Frequency | 500.134 |
Observed nucleus | 1H |
Sample State | Soluted |
Sample_ID | 1H_CB_2020_9927 |
Solvent | DMSO-d6 |
Source | Vendor ID: NMR/13238090 |