SpectraBase Compound ID | 2Hxj45zUdJ5 |
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InChI | InChI=1S/C37H36N2O7/c1-38-10-8-23-16-29-30-18-26(23)27(38)12-21-4-6-25(7-5-21)45-32-15-22(14-31-35(32)44-20-43-31)13-28-34-24(9-11-39(28)2)17-33(41-3)36(40)37(34,46-30)19-42-29/h4-7,14-18,27-28H,8-13,19-20H2,1-3H3/t27-,28?,37?/m1/s1 |
InChIKey | ZJPDWMDHODYSGY-MIRHKAFGSA-N |
Mol Weight | 620.7 g/mol |
Molecular Formula | C37H36N2O7 |
Exact Mass | 620.252252 g/mol |
SpectraBase Spectrum ID | HdAx85jo9HD |
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Name | Repanduline |
CAS Registry Number | 20398-02-1 |
Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
Formula | C37H36N2O7 |
InChI | InChI=1S/C37H36N2O7/c1-38-10-8-23-16-29-30-18-26(23)27(38)12-21-4-6-25(7-5-21)45-32-15-22(14-31-35(32)44-20-43-31)13-28-34-24(9-11-39(28)2)17-33(41-3)36(40)37(34,46-30)19-42-29/h4-7,14-18,27-28H,8-13,19-20H2,1-3H3/t27-,28?,37?/m1/s1 |
InChIKey | ZJPDWMDHODYSGY-MIRHKAFGSA-N |
Molecular Weight | 620.702 g/mol |
SMILES | C123C4=C(CCN(C4Cc4cc(Oc5ccc(C[C@@]6(c7cc(O1)c(OC2)cc7CCN6C)[H])cc5)c1c(c4)OCO1)C)C=C(C3=O)OC |
SPLASH | splash10-0ufr-0982301000-26a4fc6ba1878eaadb48 |
Source of Spectrum | CD-145-0-0 |
Wiley ID | 1411561 |