| SpectraBase Compound ID | 79jq91TICNN |
|---|---|
| InChI | InChI=1S/C70H89BrN16O23/c1-33(14-15-36-10-6-4-7-11-36)20-50(92)42-26-54(96)77-48(30-88)64(103)82-47-29-87-28-40(75-32-87)22-44(61(100)85-56(35(3)90)68(107)83-49(31-89)65(104)79-43(60(99)78-42)21-37-12-8-5-9-13-37)76-53(95)24-41(91)23-46(70(109)110)81-66(105)51(93)27-74-67(106)55(34(2)38-16-18-39(71)19-17-38)84-69(108)57(58(97)59(73)98)86-62(101)45(25-52(72)94)80-63(47)102/h4-20,28,32,34-35,41-51,55-58,88-93,97H,21-27,29-31H2,1-3H3,(H2,72,94)(H2,73,98)(H,74,106)(H,76,95)(H,77,96)(H,78,99)(H,79,104)(H,80,102)(H,81,105)(H,82,103)(H,83,107)(H,84,108)(H,85,100)(H,86,101)(H,109,110)/b15-14+,33-20+/t34-,35-,41+,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,55-,56-,57-,58+/m0/s1 |
| InChIKey | KCSHJPKODMBFHJ-HRYJRHHDSA-N |
| Mol Weight | 1602.5 g/mol |
| Molecular Formula | C70H89BrN16O23 |
| Exact Mass | 1600.546986 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6yGyRV6lDMk |
|---|---|
| Name | THEONELLAMIDE-B |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C70H89BrN16O23 |
| InChI | InChI=1S/C70H89BrN16O23/c1-33(14-15-36-10-6-4-7-11-36)20-50(92)42-26-54(96)77-48(30-88)64(103)82-47-29-87-28-40(75-32-87)22-44(61(100)85-56(35(3)90)68(107)83-49(31-89)65(104)79-43(60(99)78-42)21-37-12-8-5-9-13-37)76-53(95)24-41(91)23-46(70(109)110)81-66(105)51(93)27-74-67(106)55(34(2)38-16-18-39(71)19-17-38)84-69(108)57(58(97)59(73)98)86-62(101)45(25-52(72)94)80-63(47)102/h4-20,28,32,34-35,41-51,55-58,88-93,97H,21-27,29-31H2,1-3H3,(H2,72,94)(H2,73,98)(H,74,106)(H,76,95)(H,77,96)(H,78,99)(H,79,104)(H,80,102)(H,81,105)(H,82,103)(H,83,107)(H,84,108)(H,85,100)(H,86,101)(H,109,110)/b15-14+,33-20+/t34-,35-,41+,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,55-,56-,57-,58+/m0/s1 |
| InChIKey | KCSHJPKODMBFHJ-HRYJRHHDSA-N |
| Literature Reference Author | S.MATSUNAGA,N.FUSETANI |
| Literature Reference Citation | J.ORG.CHEM.,60,1177(1995) |
| Literature Reference DOI | 10.1021/jo00110a020 |
| Molecular Weight | 1602.474 g/mol |
| Solvent | DMSO-D6:H2O=4:1 |
| Source File Reference | UWRU3357 |