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NEOCROCIN;ALL-TRANS-CROCETIN-BETA-D-GENTIOBIOSYL-BETA-D-GLUCOPYRANOSYL-(1->6)-D-2-DEOXY-GLUCOPYRANOS-2-YLESTER;BETA-ISOMER
SpectraBase Compound ID 92I7LNihIDQ
InChI InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(58)67-38-34(54)30(50)25(63-41(38)60)17-61-42-35(55)31(51)27(47)23(15-45)64-42)9-5-6-10-20(2)12-8-14-22(4)40(59)68-44-37(57)33(53)29(49)26(66-44)18-62-43-36(56)32(52)28(48)24(16-46)65-43/h5-14,23-38,41-57,60H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,41+,42-,43+,44-/m1/s1
InChIKey HOLJSRQPRRKWDJ-UQEJUNFRSA-N
Mol Weight 977.0 g/mol
Molecular Formula C44H64O24
Exact Mass 976.378753 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID nJCgrAA8CX
Name NEOCROCIN;ALL-TRANS-CROCETIN-BETA-D-GENTIOBIOSYL-BETA-D-GLUCOPYRANOSYL-(1->6)-D-2-DEOXY-GLUCOPYRANOS-2-YLESTER;BETA-ISOMER
Compound Number 2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C44H64O24
InChI InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(58)67-38-34(54)30(50)25(63-41(38)60)17-61-42-35(55)31(51)27(47)23(15-45)64-42)9-5-6-10-20(2)12-8-14-22(4)40(59)68-44-37(57)33(53)29(49)26(66-44)18-62-43-36(56)32(52)28(48)24(16-46)65-43/h5-14,23-38,41-57,60H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,41+,42-,43+,44-/m1/s1
InChIKey HOLJSRQPRRKWDJ-UQEJUNFRSA-N
Literature Reference Author Y.UEKUSA,N.SUGIMOTO,K.SATO,Y.S.YUN,A.KUNUGI,T.YAMAZAKI,K.I.T ANAMOTO
Literature Reference Citation CHEM.PHARM.BULL.,55,1643(2007)
Literature Reference DOI 10.1248/cpb.55.1643
Molecular Weight 976.978 g/mol
Sample ID 56237
Solvent DMSO-D6:D2O=9:1