![16H-Dibenzo[H,Q][1,7,4,10,13,16]dioxathiatriazacyclooctadecine, 6,7,9,10,17,18,19,20,21,22-decahydro-19-[(4-methylphenyl)sulfonyl]-](/api/spectrum/7oUb74WJWTY/structure.png?h=300&w=458 "16H-Dibenzo[H,Q][1,7,4,10,13,16]dioxathiatriazacyclooctadecine, 6,7,9,10,17,18,19,20,21,22-decahydro-19-[(4-methylphenyl)sulfonyl]-")
| SpectraBase Compound ID | 9NxzIejFVV0 |
|---|---|
| InChI | InChI=1S/C27H33N3O4S2/c1-22-10-12-23(13-11-22)36(31,32)30-16-14-28-24-6-2-4-8-26(24)33-18-20-35-21-19-34-27-9-5-3-7-25(27)29-15-17-30/h2-13,28-29H,14-21H2,1H3 |
| InChIKey | VXFOCUCLPUCBNK-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 | 7oUb74WJWTY |
|---|---|
| Name | 16H-Dibenzo[H,Q][1,7,4,10,13,16]dioxathiatriazacyclooctadecine, 6,7,9,10,17,18,19,20,21,22-decahydro-19-[(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)30-16-14-28-24-6-2-4-8-26(24)33-18-20-35-21-19-34-27-9-5-3-7-25(27)29-15-17-30/h2-13,28-29H,14-21H2,1H3 |
| InChIKey | VXFOCUCLPUCBNK-UHFFFAOYSA-N |
| Molecular Weight | 527.698 g/mol |
| SMILES | C1(=CC=C(C=C1)C)S(=O)(=O)N1CCNC2=C(C=CC=C2)OCCSCCOC=2C(NCC1)=CC=CC2 |