| SpectraBase Compound ID | IYRaosxqfv2 |
|---|---|
| InChI | InChI=1S/C39H60N8O8S/c1-22(2)18-27-36(52)46-32(23(3)4)38(54)43-26(15-17-56-7)35(51)44-28(19-25-12-9-8-10-13-25)34(50)40-21-31(49)45-33(24(5)6)39(55)47-16-11-14-29(47)37(53)41-20-30(48)42-27/h8-10,12-13,22-24,26-29,32-33H,11,14-21H2,1-7H3,(H,40,50)(H,41,53)(H,42,48)(H,43,54)(H,44,51)(H,45,49)(H,46,52)/t26-,27-,28-,29+,32-,33-/m0/s1 |
| InChIKey | ZMRRRONVXWEVSB-IJSUORRQSA-N |
| Mol Weight | 801.0 g/mol |
| Molecular Formula | C39H60N8O8S |
| Exact Mass | 800.425482 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 28Zl8WohrPZ |
|---|---|
| Name | PLANKTOCYCLIN;CYCLO-(PRO-GLY-LEU-VAL-MET-PHE-GLY-VAL);SYNTHETIC |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H60N8O8S |
| InChI | InChI=1S/C39H60N8O8S/c1-22(2)18-27-36(52)46-32(23(3)4)38(54)43-26(15-17-56-7)35(51)44-28(19-25-12-9-8-10-13-25)34(50)40-21-31(49)45-33(24(5)6)39(55)47-16-11-14-29(47)37(53)41-20-30(48)42-27/h8-10,12-13,22-24,26-29,32-33H,11,14-21H2,1-7H3,(H,40,50)(H,41,53)(H,42,48)(H,43,54)(H,44,51)(H,45,49)(H,46,52)/t26-,27-,28-,29+,32-,33-/m0/s1 |
| InChIKey | ZMRRRONVXWEVSB-IJSUORRQSA-N |
| Literature Reference Author | H.I.BAUMANN,S.KELLER,F.E.WOLTER,G.J.NICHOLSON,G.JUNG,R.D.SUE SSMUTH,F.JUETTNER |
| Literature Reference Citation | J.NAT.PROD.,70,1611(2007) |
| Literature Reference DOI | 10.1021/np0700873 |
| Molecular Weight | 801.014 g/mol |
| Sample ID | 31681 |
| Solvent | DMSO-D6 |