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50B

Summary
Name:13-diphenylalkyl Berberine
Formula:C36 H34 N O4
Formal charge:1
Formula weight:544.659 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.0113-(4,4-diphenylbutyl)-9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O1COc2c1cc5c(c2)c4c(c3c(c(OC)c(OC)cc3)c[n+]4CC5)CCCC(c6ccccc6)c7ccccc7
InChIInChI1.03InChI=1S/C36H34NO4/c1-38-32-17-16-28-29(15-9-14-27(24-10-5-3-6-11-24)25-12-7-4-8-13-25)35-30-21-34-33(40-23-41-34)20-26(30)18-19-37(35)22-31(28)36(32)39-2/h3-8,10-13,16-17,20-22,27H,9,14-15,18-19,23H2,1-2H3/q+1
InChIKeyInChI1.03GTWMZDSMZWCFBR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2c(CCCC(c3ccccc3)c4ccccc4)c5c6cc7OCOc7cc6CC[n+]5cc2c1OC
SMILESCACTVS3.385COc1ccc2c(CCCC(c3ccccc3)c4ccccc4)c5c6cc7OCOc7cc6CC[n+]5cc2c1OC
SMILES_CANONICALOpenEye OEToolkits1.9.2COc1ccc2c(c1OC)c[n+]3c(c2CCCC(c4ccccc4)c5ccccc5)-c6cc7c(cc6CC3)OCO7
SMILESOpenEye OEToolkits1.9.2COc1ccc2c(c1OC)c[n+]3c(c2CCCC(c4ccccc4)c5ccccc5)-c6cc7c(cc6CC3)OCO7

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数据于2024-07-17公开中

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