| SpectraBase Compound ID | 5olWqHs2vbX |
|---|---|
| InChI | InChI=1S/C57H86N19O21.Fe/c1-29(81)45-55(94)63-16-4-3-8-32(48(87)67-35(11-7-21-75(97)28-80)51(90)72-46(30(2)82)56(95)73-45)66-49(88)34(10-6-20-74(96)27-79)69-52(91)37(25-77)70-50(89)33(9-5-17-64-57(59)60)68-53(92)38(26-78)71-54(93)39-14-18-62-47-36(65-44(86)13-12-43(85)61-19-15-58)22-31-23-41(83)42(84)24-40(31)76(39)47;/h22-24,27,29-30,32-35,37-39,45-46,77-78,81-84H,3-21,25-26,58H2,1-2H3,(H,61,85)(H,63,94)(H,65,86)(H,66,88)(H,67,87)(H,68,92)(H,69,91)(H,70,89)(H,71,93)(H,72,90)(H,73,95)(H4,59,60,64);/q-2;+3/p-1/t29?,30?,32-,33-,34-,35-,37-,38-,39-,45+,46-;/m0./s1 |
| InChIKey | RHTAROIEAPGNGD-MBBGZKOESA-M |
| Mol Weight | 1428.3 g/mol |
| Molecular Formula | C57H85FeN19O21 |
| Exact Mass | 1427.551677 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | L5a6WyN7xOA |
|---|---|
| Name | PA-A-NH2 |
| Compound Number | 1B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C57H85FeN19O21 |
| InChI | InChI=1S/C57H86N19O21.Fe/c1-29(81)45-55(94)63-16-4-3-8-32(48(87)67-35(11-7-21-75(97)28-80)51(90)72-46(30(2)82)56(95)73-45)66-49(88)34(10-6-20-74(96)27-79)69-52(91)37(25-77)70-50(89)33(9-5-17-64-57(59)60)68-53(92)38(26-78)71-54(93)39-14-18-62-47-36(65-44(86)13-12-43(85)61-19-15-58)22-31-23-41(83)42(84)24-40(31)76(39)47;/h22-24,27,29-30,32-35,37-39,45-46,77-78,81-84H,3-21,25-26,58H2,1-2H3,(H,61,85)(H,63,94)(H,65,86)(H,66,88)(H,67,87)(H,68,92)(H,69,91)(H,70,89)(H,71,93)(H,72,90)(H,73,95)(H4,59,60,64);/q-2;+3/p-1/t29?,30?,32-,33-,34-,35-,37-,38-,39-,45+,46-;/m0./s1 |
| InChIKey | RHTAROIEAPGNGD-MBBGZKOESA-M |
| Literature Reference Author | C.HENNARD,Q.C.TRUONG,J.F.DESNOTTES,J.M.PARIS,N.J.MOREAU,M.A. ABDALLAH |
| Literature Reference Citation | J.MED.CHEM.,44,2139(2001) |
| Literature Reference DOI | 10.1021/jm990508g |
| Molecular Weight | 1428.264 g/mol |
| Sample ID | 44552 |
| Solvent | Unknown |