Shishijimicin A: Difference between revisions

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pubchem inchi; several papers exist, so this is notable
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{{notability|date=May 2018}}

{{Chembox
{{Chembox
| Name = Shishijimicin A
| Name = Shishijimicin A
Line 8: Line 6:
| SMILES = O=C7C(\NC(=O)OC)=C6/C(=C/CSSSC)[C@](O)(C#C\C=C/C#C[C@@H]6O[C@@H]5O[C@H](C)[C@@](SC)(C(=O)c3nccc2c1cc(O)ccc1nc23)[C@H](O)[C@H]5O[C@@H]4OC[C@H](NC(C)C)[C@@H](OC)C4)C7
| SMILES = O=C7C(\NC(=O)OC)=C6/C(=C/CSSSC)[C@](O)(C#C\C=C/C#C[C@@H]6O[C@@H]5O[C@H](C)[C@@](SC)(C(=O)c3nccc2c1cc(O)ccc1nc23)[C@H](O)[C@H]5O[C@@H]4OC[C@H](NC(C)C)[C@@H](OC)C4)C7
| ChemSpiderID = 8388877
| ChemSpiderID = 8388877
| PubChem = 10213385
| StdInChI=1S/C46H52N4O12S4/c1-24(2)48-31-23-59-35(21-34(31)57-4)62-40-42(54)46(63-6,41(53)39-37-27(15-18-47-39)28-20-26(51)13-14-30(28)49-37)25(3)60-43(40)61-33-12-10-8-9-11-17-45(56)22-32(52)38(50-44(55)58-5)36(33)29(45)16-19-65-66-64-7/h8-9,13-16,18,20,24-25,31,33-35,40,42-43,48-49,51,54,56H,19,21-23H2,1-7H3,(H,50,55)/b9-8-,29-16-/t25-,31+,33+,34+,35+,40-,42-,43+,45+,46-/m1/s1
| StdInChIKey = FVNYJZKDBPDHIP-UXLTXATLSA-N
| SMILES = CC1C(C(C(C(O1)OC2C#CC=CC#CC3(CC(=O)C(=C2C3=CCSSSC)NC(=O)OC)O)OC4CC(C(CO4)NC(C)C)OC)O)(C(=O)C5=NC=CC6=C5NC7=C6C=C(C=C7)O)SC
}}
}}
| Section2 = {{Chembox Properties
| Section2 = {{Chembox Properties

Revision as of 22:47, 8 May 2018

Shishijimicin A
Names
IUPAC name
Methyl {(1R,4Z,8S,13Z)-8-({6-deoxy-2-O-[2,4-dideoxy-4-(isopropylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-4-C-[(6-hydroxy-9H-β-carbolin-1-yl)carbonyl]-4-S-methyl-4-thio-β-D-galactopyranosy l}oxy)-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate
Identifiers
3D model (JSmol)
ChemSpider
  • InChI=1S/C46H52N4O12S4/c1-24(2)48-31-23-59-35(21-34(31)57-4)62-40-42(54)46(63-6,41(53)39-37-27(15-18-47-39)28-20-26(51)13-14-30(28)49-37)25(3)60-43(40)61-33-12-10-8-9-11-17-45(56)22-32(52)38(50-44(55)58-5)36(33)29(45)16-19-65-66-64-7/h8-9,13-16,18,20,24-25,31,33-35,40,42-43,48-49,51,54,56H,19,21-23H2,1-7H3,(H,50,55)/b9-8-,29-16-/t25-,31+,33+,34+,35+,40-,42-,43+,45+,46-/m1/s1
    Key: FVNYJZKDBPDHIP-UXLTXATLSA-N
  • CC1C(C(C(C(O1)OC2C#CC=CC#CC3(CC(=O)C(=C2C3=CCSSSC)NC(=O)OC)O)OC4CC(C(CO4)NC(C)C)OC)O)(C(=O)C5=NC=CC6=C5NC7=C6C=C(C=C7)O)SC
Properties
C46H52N4O12S4
Molar mass 981.18 g·mol−1
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).

Shishijimicin A is an enediyne antibiotic isolated from Didemnum proliferum.[1]

See also

References

  1. ^ "Synthesis of the Carboline Disaccharide Domain of Shishijimicin A". doi:10.1021/ol201444t. PMC 3146563. PMID 21711032. {{cite journal}}: Cite journal requires |journal= (help)
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