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6H,16H-Dibenzo[H,Q][1,7,4,10,16]dioxatriazacyclooctadecine, 7,8,9,10,17,18,19,20,21,22-decahydro-8-[(4-methylphenyl)sulfonyl]-

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6H,16H-Dibenzo[H,Q][1,7,4,10,16]dioxatriazacyclooctadecine, 7,8,9,10,17,18,19,20,21,22-decahydro-8-[(4-methylphenyl)sulfonyl]-
SpectraBase Compound ID IhTjjvwLw8Y
InChI InChI=1S/C28H35N3O4S/c1-23-13-15-24(16-14-23)36(32,33)31-19-21-34-27-11-5-3-9-25(27)29-17-7-2-8-18-30-26-10-4-6-12-28(26)35-22-20-31/h3-6,9-16,29-30H,2,7-8,17-22H2,1H3
InChIKey NNFZRSCORKEKPY-UHFFFAOYSA-N
Mol Weight 509.7 g/mol
Molecular Formula C28H35N3O4S
Exact Mass 509.234828 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I4KCJapC1mX
Name 6H,16H-Dibenzo[H,Q][1,7,4,10,16]dioxatriazacyclooctadecine, 7,8,9,10,17,18,19,20,21,22-decahydro-8-[(4-methylphenyl)sulfonyl]-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 509.234827789 u
Formula C28H35N3O4S
InChI InChI=1S/C28H35N3O4S/c1-23-13-15-24(16-14-23)36(32,33)31-19-21-34-27-11-5-3-9-25(27)29-17-7-2-8-18-30-26-10-4-6-12-28(26)35-22-20-31/h3-6,9-16,29-30H,2,7-8,17-22H2,1H3
InChIKey NNFZRSCORKEKPY-UHFFFAOYSA-N
Molecular Weight 509.665 g/mol
SMILES C1(=CC=C(C=C1)S(N1CCOC=2C(NCCCCCNC3=C(C=CC=C3)OCC1)=CC=CC2)(=O)=O)C