| SpectraBase Compound ID | 5WQ6MnHCie7 |
|---|---|
| InChI | InChI=1S/C22H25BrN10O2.2ClH/c23-10-4-14(27-5-10)20(35)29-7-12-11(6-28-19(34)13-2-1-3-26-13)17(15-8-30-21(24)32-15)18(12)16-9-31-22(25)33-16;;/h1-5,8-9,11-12,17-18,26-27H,6-7H2,(H,28,34)(H,29,35)(H3,24,30,32)(H3,25,31,33);2*1H/t11-,12-,17-,18-;;/m1../s1 |
| InChIKey | KFAZHVDFPNXCNB-WUYIMCQSSA-N |
| Mol Weight | 614.34 g/mol |
| Molecular Formula | C22H27BrCl2N10O2 |
| Exact Mass | 612.087889 g/mol |
15N Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | A6GZBJPiueI |
|---|---|
| Name | MONOBROMOSCEPTRIN |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C22H27BrCl2N10O2 |
| InChI | InChI=1S/C22H25BrN10O2.2ClH/c23-10-4-14(27-5-10)20(35)29-7-12-11(6-28-19(34)13-2-1-3-26-13)17(15-8-30-21(24)32-15)18(12)16-9-31-22(25)33-16;;/h1-5,8-9,11-12,17-18,26-27H,6-7H2,(H,28,34)(H,29,35)(H3,24,30,32)(H3,25,31,33);2*1H/t11-,12-,17-,18-;;/m1../s1 |
| InChIKey | KFAZHVDFPNXCNB-WUYIMCQSSA-N |
| Literature Reference Author | X.SHEN,T.L.PERRY,C.D.DUNBAR,M.KELLY-BORGES,M.T.HAMANN |
| Literature Reference Citation | J.NAT.PROD.,61,1302(1998) |
| Literature Reference DOI | 10.1021/np980129a |
| Solvent | D2O |
| Source File Reference | UWSF1400 |