![#5B;PHENYL-2-O-[3-[5-(4,6-O-BENZYLIDENE-BETA-D-GLUCOPYRANOS-1-YLOXY)-BUTYLAMINOCARBONYL]-PROPINONYL]-3,4,6-TRI-O-BENZYL-1-THIO-BETA-D-GALACTOPYRANOSIDE](/api/spectrum/4ASip0P77f9/structure.png?h=300&w=458 "#5B;PHENYL-2-O-[3-[5-(4,6-O-BENZYLIDENE-BETA-D-GLUCOPYRANOS-1-YLOXY)-BUTYLAMINOCARBONYL]-PROPINONYL]-3,4,6-TRI-O-BENZYL-1-THIO-BETA-D-GALACTOPYRANOSIDE")
| SpectraBase Compound ID | ENMLi6OptVb |
|---|---|
| InChI | InChI=1S/C54H61NO13S/c56-44(55-30-16-17-31-61-53-47(59)46(58)48-43(65-53)36-64-52(68-48)40-24-12-4-13-25-40)28-29-45(57)67-51-50(63-34-39-22-10-3-11-23-39)49(62-33-38-20-8-2-9-21-38)42(35-60-32-37-18-6-1-7-19-37)66-54(51)69-41-26-14-5-15-27-41/h1-15,18-27,42-43,46-54,58-59H,16-17,28-36H2,(H,55,56)/t42-,43+,46+,47+,48+,49+,50+,51-,52+,53+,54+/m0/s1 |
| InChIKey | AGFWWMHZTSSTJS-DGIQIOEUSA-N |
| Mol Weight | 964.1 g/mol |
| Molecular Formula | C54H61NO13S |
| Exact Mass | 963.386362 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4ASip0P77f9 |
|---|---|
| Name | #5B;PHENYL-2-O-[3-[5-(4,6-O-BENZYLIDENE-BETA-D-GLUCOPYRANOS-1-YLOXY)-BUTYLAMINOCARBONYL]-PROPINONYL]-3,4,6-TRI-O-BENZYL-1-THIO-BETA-D-GALACTOPYRANOSIDE |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C54H61NO13S |
| InChI | InChI=1S/C54H61NO13S/c56-44(55-30-16-17-31-61-53-47(59)46(58)48-43(65-53)36-64-52(68-48)40-24-12-4-13-25-40)28-29-45(57)67-51-50(63-34-39-22-10-3-11-23-39)49(62-33-38-20-8-2-9-21-38)42(35-60-32-37-18-6-1-7-19-37)66-54(51)69-41-26-14-5-15-27-41/h1-15,18-27,42-43,46-54,58-59H,16-17,28-36H2,(H,55,56)/t42-,43+,46+,47+,48+,49+,50+,51-,52+,53+,54+/m0/s1 |
| InChIKey | AGFWWMHZTSSTJS-DGIQIOEUSA-N |
| Literature Reference Author | P.CLAUDE,C.LEHMANN,T.ZIEGLER |
| Literature Reference Citation | BEIL.J.ORG.CHEM.,7,1609(2011) |
| Literature Reference DOI | 10.3762/bjoc.7.189 |
| Molecular Weight | 964.137 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWBT9870 |