![(+)-Pinanediol (1R)-2-[3-(tert-butoxycarbonyl)phenyl]-1-(2-thienylacetylamino)ethaneboronate](/api/spectrum/I8kkQrjwgxT/structure.png?h=300&w=458 "(+)-Pinanediol (1R)-2-[3-(tert-butoxycarbonyl)phenyl]-1-(2-thienylacetylamino)ethaneboronate")
| SpectraBase Compound ID | GGx0xYb916x |
|---|---|
| InChI | InChI=1S/C29H38BNO5S/c1-27(2,3)34-26(33)19-10-7-9-18(13-19)14-24(31-25(32)17-21-11-8-12-37-21)30-35-23-16-20-15-22(28(20,4)5)29(23,6)36-30/h7-13,20,22-24H,14-17H2,1-6H3,(H,31,32)/t20?,22?,23?,24-,29-/m0/s1 |
| InChIKey | AVTBNTZAOQOOEN-AESBHJRJSA-N |
| Mol Weight | 523.5 g/mol |
| Molecular Formula | C29H38BNO5S |
| Exact Mass | 523.256375 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | I8kkQrjwgxT |
|---|---|
| Name | (+)-Pinanediol (1R)-2-[3-(tert-butoxycarbonyl)phenyl]-1-(2-thienylacetylamino)ethaneboronate |
| Appearance | White solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H38BNO5S |
| InChI | InChI=1S/C29H38BNO5S/c1-27(2,3)34-26(33)19-10-7-9-18(13-19)14-24(31-25(32)17-21-11-8-12-37-21)30-35-23-16-20-15-22(28(20,4)5)29(23,6)36-30/h7-13,20,22-24H,14-17H2,1-6H3,(H,31,32)/t20?,22?,23?,24-,29-/m0/s1 |
| InChIKey | AVTBNTZAOQOOEN-AESBHJRJSA-N |
| Instrument Name | HP 5890-5972 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/jm301490d |
| Molecular Weight | 523.495 g/mol |
| Optical Rotation | [a]D = -25.5 (c = 8.4, CHCl3) |
| SMILES | N([C@@](Cc1cccc(c1)C(OC(C)(C)C)=O)(B1OC2[C@@](O1)(C1CC(C2)C1(C)C)C)[H])C(Cc1sccc1)=O |
| SPLASH | splash10-052k-9212000000-369dbeaae09b012ba7b6 |
| Source of Spectrum | AF-56-SM2-2a |
| Wiley ID | 1854672 |