| SpectraBase Compound ID | 4tOvG9wIHjh |
|---|---|
| InChI | InChI=1S/C32H43ClN6O6/c33-23-14-20(8-11-27(23)41)16-28(42)30(44)38-24(15-19-6-2-1-3-7-19)31(45)39-25-18-22(40)10-9-21(25)17-26(39)29(43)36-12-4-5-13-37-32(34)35/h1-3,6-8,11,14,21-22,24-26,28,40-42H,4-5,9-10,12-13,15-18H2,(H,36,43)(H,38,44)(H4,34,35,37)/t21-,22+,24-,25-,26-,28+/m0/s1 |
| InChIKey | LNFDGLKYPWLQGX-UFIMWVCZSA-N |
| Mol Weight | 643.2 g/mol |
| Molecular Formula | C32H43ClN6O6 |
| Exact Mass | 642.293261 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | H3cWAkqR1xy |
|---|---|
| Name | AERUGINOSIN_DA642B;D-ORTHO-CL-HPLA-L-PHE-L-CHOI-AGMATINE;MAJOR_ROTAMER;TRANS |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C32H43ClN6O6 |
| InChI | InChI=1S/C32H43ClN6O6/c33-23-14-20(8-11-27(23)41)16-28(42)30(44)38-24(15-19-6-2-1-3-7-19)31(45)39-25-18-22(40)10-9-21(25)17-26(39)29(43)36-12-4-5-13-37-32(34)35/h1-3,6-8,11,14,21-22,24-26,28,40-42H,4-5,9-10,12-13,15-18H2,(H,36,43)(H,38,44)(H4,34,35,37)/t21-,22+,24-,25-,26-,28+/m0/s1 |
| InChIKey | LNFDGLKYPWLQGX-UFIMWVCZSA-N |
| Literature Reference Author | S.ADIV,S.CARMELI |
| Literature Reference Citation | J.NAT.PROD.,76,2307(2013) |
| Literature Reference DOI | 10.1021/np4006844 |
| Molecular Weight | 643.183 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWMZ43595 |