| SpectraBase Compound ID | EHDZvCEAJH |
|---|---|
| InChI | InChI=1S/C75H97Br2N16O27/c1-34(8-9-36-10-14-39(76)15-11-36)20-52(99)43-27-57(103)83-50(30-94)70(114)88-49-29-92-28-41(93(33-92)74-63(107)62(106)60(104)53(32-96)120-74)23-46(67(111)90-58(35(2)97)72(116)89-51(31-95)71(115)85-45(66(110)84-43)21-37-6-4-3-5-7-37)81-56(102)25-42(98)24-48(75(118)119)82-55(101)18-19-80-65(109)44(22-38-12-16-40(77)17-13-38)87-73(117)59(61(105)64(79)108)91-68(112)47(26-54(78)100)86-69(49)113/h3-17,20,28,33,35,42-53,58-63,74,94-99,104-107H,18-19,21-27,29-32H2,1-2H3,(H2,78,100)(H2,79,108)(H,80,109)(H,81,102)(H,82,101)(H,83,103)(H,84,110)(H,85,115)(H,86,113)(H,87,117)(H,88,114)(H,89,116)(H,90,111)(H,91,112)(H,118,119)/b9-8+,34-20+/t35-,42-,43+,44+,45+,46+,47+,48+,49-,50+,51+,52-,53+,58+,59+,60-,61-,62-,63+,74+/m1/s1 |
| InChIKey | HVMDJRSRDAJQNB-PMPISCGASA-N |
| Mol Weight | 1814.5 g/mol |
| Molecular Formula | C75H97Br2N16O27 |
| Exact Mass | 1811.507583 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CI6Eo0d9Ow4 |
|---|---|
| Name | THEONELLAMIDE-E |
| Compound Number | 6 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C75H97Br2N16O27 |
| InChI | InChI=1S/C75H97Br2N16O27/c1-34(8-9-36-10-14-39(76)15-11-36)20-52(99)43-27-57(103)83-50(30-94)70(114)88-49-29-92-28-41(93(33-92)74-63(107)62(106)60(104)53(32-96)120-74)23-46(67(111)90-58(35(2)97)72(116)89-51(31-95)71(115)85-45(66(110)84-43)21-37-6-4-3-5-7-37)81-56(102)25-42(98)24-48(75(118)119)82-55(101)18-19-80-65(109)44(22-38-12-16-40(77)17-13-38)87-73(117)59(61(105)64(79)108)91-68(112)47(26-54(78)100)86-69(49)113/h3-17,20,28,33,35,42-53,58-63,74,94-99,104-107H,18-19,21-27,29-32H2,1-2H3,(H2,78,100)(H2,79,108)(H,80,109)(H,81,102)(H,82,101)(H,83,103)(H,84,110)(H,85,115)(H,86,113)(H,87,117)(H,88,114)(H,89,116)(H,90,111)(H,91,112)(H,118,119)/b9-8+,34-20+/t35-,42-,43+,44+,45+,46+,47+,48+,49-,50+,51+,52-,53+,58+,59+,60-,61-,62-,63+,74+/m1/s1 |
| InChIKey | HVMDJRSRDAJQNB-PMPISCGASA-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 | 1814.494 g/mol |
| Solvent | DMSO-D6:H2O=4:1 |
| Source File Reference | UWRU3360 |