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N-[2-BIS-[2-[[[TRICYCLO-[3.3.1.1(3,7)]-DEC-1-YLAMINO]-THIOXOMETHYL]-AMINO]-ETHYL]]-(4-METHOXYPHENYL)-ACETAMIDE]
SpectraBase Compound ID JpHmpBz2dsf
InChI InChI=1S/C37H56N6O2S2/c1-45-32-4-2-25(3-5-32)18-33(44)38-6-9-43(10-7-39-34(46)41-36-19-26-12-27(20-36)14-28(13-26)21-36)11-8-40-35(47)42-37-22-29-15-30(23-37)17-31(16-29)24-37/h2-5,26-31H,6-24H2,1H3,(H,38,44)(H2,39,41,46)(H2,40,42,47)/t26-,27+,28-,29-,30+,31-,36-,37-
InChIKey GVXXLNMKGKSOTA-UEKFWNLMSA-N
Mol Weight 681.0 g/mol
Molecular Formula C37H56N6O2S2
Exact Mass 680.390617 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1ZLviuAYdSY
Name N-[2-BIS-[2-[[[TRICYCLO-[3.3.1.1(3,7)]-DEC-1-YLAMINO]-THIOXOMETHYL]-AMINO]-ETHYL]]-(4-METHOXYPHENYL)-ACETAMIDE]
Compound Number 14
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C37H56N6O2S2
InChI InChI=1S/C37H56N6O2S2/c1-45-32-4-2-25(3-5-32)18-33(44)38-6-9-43(10-7-39-34(46)41-36-19-26-12-27(20-36)14-28(13-26)21-36)11-8-40-35(47)42-37-22-29-15-30(23-37)17-31(16-29)24-37/h2-5,26-31H,6-24H2,1H3,(H,38,44)(H2,39,41,46)(H2,40,42,47)/t26-,27+,28-,29-,30+,31-,36-,37-
InChIKey GVXXLNMKGKSOTA-UEKFWNLMSA-N
Literature Reference Author N.MIBU,K.YOKOMIZO,W.UCHIDA,S.TAKEMURA,J.ZHOU,H.AKI,T.MIYATA, K.SUMOTO
Literature Reference Citation CHEM.PHARM.BULL.,60,408(2012)
Literature Reference DOI 10.1248/cpb.60.408
Molecular Weight 681.011 g/mol
Source File Reference UWBT4340