| SpectraBase Compound ID | BQIkeDM522g |
|---|---|
| InChI | InChI=1S/C48H68N12O14/c1-24(2)37-45(72)59-38(26(4)62)46(73)56-33(21-28-14-16-29(63)17-15-28)47(74)60-19-9-13-35(60)44(71)55-31(20-27-10-6-5-7-11-27)41(68)54-32(22-36(64)65)42(69)57-34(23-61)43(70)53-30(12-8-18-51-48(49)50)40(67)52-25(3)39(66)58-37/h5-7,10-11,14-17,24-26,30-35,37-38,61-63H,8-9,12-13,18-23H2,1-4H3,(H,52,67)(H,53,70)(H,54,68)(H,55,71)(H,56,73)(H,57,69)(H,58,66)(H,59,72)(H,64,65)(H4,49,50,51)/t25-,26?,30-,31-,32-,33-,34-,35-,37-,38-/m0/s1 |
| InChIKey | HWZJEQDZVPMMCZ-AEOBKWRRSA-N |
| Mol Weight | 1037.1 g/mol |
| Molecular Formula | C48H68N12O14 |
| Exact Mass | 1036.497795 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6eOpF9TrObX |
|---|---|
| Name | PHAKELLISTATIN_16;CYCLO-(PRO-PHE-ASP-SER-ARG-ALA-VAL-THR-TYR);MINOR_ISOMER |
| Compound Number | 3B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C48H68N12O14 |
| InChI | InChI=1S/C48H68N12O14/c1-24(2)37-45(72)59-38(26(4)62)46(73)56-33(21-28-14-16-29(63)17-15-28)47(74)60-19-9-13-35(60)44(71)55-31(20-27-10-6-5-7-11-27)41(68)54-32(22-36(64)65)42(69)57-34(23-61)43(70)53-30(12-8-18-51-48(49)50)40(67)52-25(3)39(66)58-37/h5-7,10-11,14-17,24-26,30-35,37-38,61-63H,8-9,12-13,18-23H2,1-4H3,(H,52,67)(H,53,70)(H,54,68)(H,55,71)(H,56,73)(H,57,69)(H,58,66)(H,59,72)(H,64,65)(H4,49,50,51)/t25-,26?,30-,31-,32-,33-,34-,35-,37-,38-/m0/s1 |
| InChIKey | HWZJEQDZVPMMCZ-AEOBKWRRSA-N |
| Literature Reference Author | H.J.ZHANG,Y.H.YI,G.J.YANG,M.Y.HU,G.D.CAO,F.YANG,H.W.LIN |
| Literature Reference Citation | J.NAT.PROD.,73,650(2010) |
| Literature Reference DOI | 10.1021/np9008267 |
| Molecular Weight | 1037.140 g/mol |
| Sample ID | 35281 |
| Solvent | DMSO-D6 |