![16H-Dibenzo[H,Q][1,4,7,10,13,16]trioxatriazacyclooctadecine, 6,7,9,10,17,18,19,20,21,22-decahydro-19-[(4-methylphenyl)sulfonyl]-](/api/spectrum/D4q0c0Yh6hh/structure.png?h=300&w=458 "16H-Dibenzo[H,Q][1,4,7,10,13,16]trioxatriazacyclooctadecine, 6,7,9,10,17,18,19,20,21,22-decahydro-19-[(4-methylphenyl)sulfonyl]-")
| SpectraBase Compound ID | 51j2KN4ibtD |
|---|---|
| InChI | InChI=1S/C27H33N3O5S/c1-22-10-12-23(13-11-22)36(31,32)30-16-14-28-24-6-2-4-8-26(24)34-20-18-33-19-21-35-27-9-5-3-7-25(27)29-15-17-30/h2-13,28-29H,14-21H2,1H3 |
| InChIKey | QDXMKYZRBJMTRN-UHFFFAOYSA-N |
| Mol Weight | 511.6 g/mol |
| Molecular Formula | C27H33N3O5S |
| Exact Mass | 511.214092 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D4q0c0Yh6hh |
|---|---|
| Name | 16H-Dibenzo[H,Q][1,4,7,10,13,16]trioxatriazacyclooctadecine, 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 | 511.214092344 u |
| Formula | C27H33N3O5S |
| InChI | InChI=1S/C27H33N3O5S/c1-22-10-12-23(13-11-22)36(31,32)30-16-14-28-24-6-2-4-8-26(24)34-20-18-33-19-21-35-27-9-5-3-7-25(27)29-15-17-30/h2-13,28-29H,14-21H2,1H3 |
| InChIKey | QDXMKYZRBJMTRN-UHFFFAOYSA-N |
| Molecular Weight | 511.637 g/mol |
| SMILES | C1(=CC=C(C=C1)C)S(=O)(=O)N1CCNC2=C(C=CC=C2)OCCOCCOC=2C(NCC1)=CC=CC2 |