John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=7uu0Jn0GD4S SpectraBase Spectrum ID=2VrSLzxenwu

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SECO-[D-ASP3]-MICROCYSTIN-RR
SpectraBase Compound ID 7uu0Jn0GD4S
InChI InChI=1S/C48H75N13O13/c1-26(23-27(2)37(74-7)24-31-13-9-8-10-14-31)17-18-32(28(3)40(65)60-35(45(70)71)19-20-38(63)53-6)58-43(68)33(15-11-21-54-47(49)50)57-39(64)25-36(46(72)73)61-44(69)34(16-12-22-55-48(51)52)59-41(66)29(4)56-42(67)30(5)62/h8-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-7H3,(H,53,63)(H,56,67)(H,57,64)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,49,50,54)(H4,51,52,55)/b18-17+,26-23+/t27-,28-,29-,32+,33+,34-,35+,36-,37-/m1/s1
InChIKey RDMMSXPNHDOGME-XOMVFMTMSA-N
Mol Weight 1042.2 g/mol
Molecular Formula C48H75N13O13
Exact Mass 1041.56073 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2VrSLzxenwu
Name SECO-[D-ASP3]-MICROCYSTIN-RR
Compound Number 1
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C48H75N13O13
InChI InChI=1S/C48H75N13O13/c1-26(23-27(2)37(74-7)24-31-13-9-8-10-14-31)17-18-32(28(3)40(65)60-35(45(70)71)19-20-38(63)53-6)58-43(68)33(15-11-21-54-47(49)50)57-39(64)25-36(46(72)73)61-44(69)34(16-12-22-55-48(51)52)59-41(66)29(4)56-42(67)30(5)62/h8-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-7H3,(H,53,63)(H,56,67)(H,57,64)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,49,50,54)(H4,51,52,55)/b18-17+,26-23+/t27-,28-,29-,32+,33+,34-,35+,36-,37-/m1/s1
InChIKey RDMMSXPNHDOGME-XOMVFMTMSA-N
Literature Reference Author O.GRACH-POGREBINSKY,B.SEDMAK,S.CARMELI
Literature Reference Citation J.NAT.PROD.,67,337(2004)
Literature Reference DOI 10.1021/np034036r
Molecular Weight 1042.203 g/mol
Solvent DMSO-D6
Source File Reference UWKP4050
SpectraBase Batch ID 3wRiHMn4B7y