amino]propanol](/api/spectrum/IXVgh9Y8Hn/structure.png?h=300&w=458 "(2S,4R)-2-[[1-(3-Benzyloxy)prop-1-ynyl)hex-4-enyl](4-methoxybenzyl)amino]propanol")
| SpectraBase Compound ID | lDKnLoOfWI |
|---|---|
| InChI | InChI=1S/C27H35NO3/c1-4-5-7-13-26(14-10-19-31-22-25-11-8-6-9-12-25)28(23(2)21-29)20-24-15-17-27(30-3)18-16-24/h4-6,8-9,11-12,15-18,23,26,29H,7,13,19-22H2,1-3H3/b5-4+/t23-,26+/m0/s1 |
| InChIKey | DHLJEYKOAPYOIE-BUPWWPAWSA-N |
| Mol Weight | 421.6 g/mol |
| Molecular Formula | C27H35NO3 |
| Exact Mass | 421.261694 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IXVgh9Y8Hn |
|---|---|
| Name | (2S,4R)-2-[[1-(3-Benzyloxy)prop-1-ynyl)hex-4-enyl](4-methoxybenzyl)amino]propanol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 421.261693988 u |
| Formula | C27H35NO3 |
| InChI | InChI=1S/C27H35NO3/c1-4-5-7-13-26(14-10-19-31-22-25-11-8-6-9-12-25)28(23(2)21-29)20-24-15-17-27(30-3)18-16-24/h4-6,8-9,11-12,15-18,23,26,29H,7,13,19-22H2,1-3H3/b5-4+/t23-,26+/m0/s1 |
| InChIKey | DHLJEYKOAPYOIE-BUPWWPAWSA-N |
| Molecular Weight | 421.581 g/mol |
| SMILES | C(N([C@@](C#CCOCC1=CC=CC=C1)(CC\C=C\C)[H])[C@](CO)(C)[H])C1=CC=C(C=C1)OC |