| SpectraBase Compound ID | LnAVfYZwM1b |
|---|---|
| InChI | InChI=1S/C35H53N5O7/c1-20(2)18-26-34(45)40-17-15-23(7)30(40)33(44)37-25(19-24-12-10-9-11-13-24)31(42)38-28(21(3)4)35(46)39(8)29(22(5)6)32(43)36-16-14-27(41)47-26/h9-13,20-23,25-26,28-30H,14-19H2,1-8H3,(H,36,43)(H,37,44)(H,38,42)/t23-,25-,26-,28-,29-,30-/m0/s1 |
| InChIKey | YCGVVPXVWFYGHR-QUODLWGASA-N |
| Mol Weight | 655.8 g/mol |
| Molecular Formula | C35H53N5O7 |
| Exact Mass | 655.394499 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IQkILv1sdSx |
|---|---|
| Name | Desmethylisaridin C2 |
| Appearance | Colorless oil |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C35H53N5O7 |
| InChI | InChI=1S/C35H53N5O7/c1-20(2)18-26-34(45)40-17-15-23(7)30(40)33(44)37-25(19-24-12-10-9-11-13-24)31(42)38-28(21(3)4)35(46)39(8)29(22(5)6)32(43)36-16-14-27(41)47-26/h9-13,20-23,25-26,28-30H,14-19H2,1-8H3,(H,36,43)(H,37,44)(H,38,42)/t23-,25-,26-,28-,29-,30-/m0/s1 |
| InChIKey | YCGVVPXVWFYGHR-QUODLWGASA-N |
| Ionization Type | EI positive ion |
| Literature Reference DOI | 10.1021/np400143j |
| Molecular Weight | 655.837 g/mol |
| Optical Rotation | [a]D25 = -11.3 (c = 0.55, CH3OH) |
| Reported Formula | C35H53N5O7 |
| SMILES | N1[C@](C(=O)N[C@](C(N([C@](C(NCCC(O[C@@](CC(C)C)(C(N2CC[C@@]([C@]2(C1=O)[H])(C)[H])=O)[H])=O)=O)(C(C)C)[H])C)=O)(C(C)C)[H])(Cc1ccccc1)[H] |
| SPLASH | splash10-0080-7933472000-929fec7af68d38438b8e |
| Source of Spectrum | G4-76-SM10-2 |
| Wiley ID | 1865681 |