| SpectraBase Compound ID | 2Hxj45zUdJ5 |
|---|---|
| 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 |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 6xsOp2N1KRI |
|---|---|
| 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-0691000000-46ed082fa2cdf3eae1cd |
| Source of Spectrum | W-0-818-24 |
| Wiley ID | 754253 |