![6H,16H,20H-Dibenzo[H,Q][1,7,13,4,10,16]dioxathiatriazacyclooctadecine, 7,8,9,10,17,18,21,22-octahydro-8-[(4-methylphenyl)sulfonyl]-](/api/spectrum/7TAjkahNt6a/structure.png?h=300&w=458 "6H,16H,20H-Dibenzo[H,Q][1,7,13,4,10,16]dioxathiatriazacyclooctadecine, 7,8,9,10,17,18,21,22-octahydro-8-[(4-methylphenyl)sulfonyl]-")
| SpectraBase Compound ID | FgEV468uLMu |
|---|---|
| InChI | InChI=1S/C27H33N3O4S2/c1-22-10-12-23(13-11-22)36(31,32)30-16-18-33-26-8-4-2-6-24(26)28-14-20-35-21-15-29-25-7-3-5-9-27(25)34-19-17-30/h2-13,28-29H,14-21H2,1H3 |
| InChIKey | CRXKYARPJVYBNN-UHFFFAOYSA-N |
| Mol Weight | 527.7 g/mol |
| Molecular Formula | C27H33N3O4S2 |
| Exact Mass | 527.191249 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7TAjkahNt6a |
|---|---|
| Name | 6H,16H,20H-Dibenzo[H,Q][1,7,13,4,10,16]dioxathiatriazacyclooctadecine, 7,8,9,10,17,18,21,22-octahydro-8-[(4-methylphenyl)sulfonyl]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 527.191248899 u |
| Formula | C27H33N3O4S2 |
| InChI | InChI=1S/C27H33N3O4S2/c1-22-10-12-23(13-11-22)36(31,32)30-16-18-33-26-8-4-2-6-24(26)28-14-20-35-21-15-29-25-7-3-5-9-27(25)34-19-17-30/h2-13,28-29H,14-21H2,1H3 |
| InChIKey | CRXKYARPJVYBNN-UHFFFAOYSA-N |
| Molecular Weight | 527.698 g/mol |
| SMILES | C1(=CC=C(C=C1)S(N1CCOC=2C(NCCSCCNC3=C(C=CC=C3)OCC1)=CC=CC2)(=O)=O)C |