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WMKDKBWROUSPRE-UHFFFAOYSA-N

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WMKDKBWROUSPRE-UHFFFAOYSA-N
SpectraBase Compound ID LBfTbAtmQ7Q
InChI InChI=1S/C36H30N2O4S.ClHO4/c1-2-3-22-38-33(27-14-16-29(17-15-27)35-25-37-36(42-35)30-12-8-5-9-13-30)23-31(26-10-6-4-7-11-26)24-34(38)28-18-20-32(21-19-28)43(39,40)41;2-1(3,4)5/h4-21,23-25H,2-3,22H2,1H3;(H,2,3,4,5)
InChIKey WMKDKBWROUSPRE-UHFFFAOYSA-N
Mol Weight 687.2 g/mol
Molecular Formula C36H31ClN2O8S
Exact Mass 686.148965 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8wUen3ziewS
Name WMKDKBWROUSPRE-UHFFFAOYSA-N
Compound Number 12
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C36H31ClN2O8S
InChI InChI=1S/C36H30N2O4S.ClHO4/c1-2-3-22-38-33(27-14-16-29(17-15-27)35-25-37-36(42-35)30-12-8-5-9-13-30)23-31(26-10-6-4-7-11-26)24-34(38)28-18-20-32(21-19-28)43(39,40)41;2-1(3,4)5/h4-21,23-25H,2-3,22H2,1H3;(H,2,3,4,5)
InChIKey WMKDKBWROUSPRE-UHFFFAOYSA-N
Literature Reference Author A.R.KATRITZKY,O.A.SCHWARZ,A.E.A.RAHMAN,D.E.LEAHY
Literature Reference Citation J.HETCYCL.CHEM.,21,1673(1984)
Literature Reference DOI 10.1002/jhet.5570210621
Molecular Weight 687.164 g/mol
Solvent CDCl3:CF3COOH
Source File Reference UWCS9264