| SpectraBase Compound ID | FwQQ1TIZilK |
|---|---|
| InChI | InChI=1S/C76H100BrN16O28/c1-34(14-15-37-10-6-4-7-11-37)20-51(99)43-26-56(103)82-49(30-94)69(113)87-48-29-92-28-41(93(33-92)75-63(107)62(106)60(104)53(32-96)121-75)22-45(66(110)90-58(36(3)97)73(117)88-50(31-95)70(114)84-44(65(109)83-43)21-38-12-8-5-9-13-38)81-55(102)24-42(98)23-47(76(119)120)86-71(115)52(100)27-80-72(116)57(35(2)39-16-18-40(77)19-17-39)89-74(118)59(61(105)64(79)108)91-67(111)46(25-54(78)101)85-68(48)112/h4-20,28,33,35-36,42-53,57-63,75,94-100,104-107H,21-27,29-32H2,1-3H3,(H2,78,101)(H2,79,108)(H,80,116)(H,81,102)(H,82,103)(H,83,109)(H,84,114)(H,85,112)(H,86,115)(H,87,113)(H,88,117)(H,89,118)(H,90,110)(H,91,111)(H,119,120)/b15-14+,34-20+/t35-,36+,42+,43-,44-,45-,46-,47-,48+,49-,50-,51+,52-,53-,57-,58-,59-,60+,61+,62+,63-,75-/m0/s1 |
| InChIKey | DOWLYDYPVRVVPB-LUOAFJJQSA-N |
| Mol Weight | 1765.6 g/mol |
| Molecular Formula | C76H100BrN16O28 |
| Exact Mass | 1763.607635 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8xhvpHlVuEb |
|---|---|
| Name | THEONELLAMIDE-A |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C76H100BrN16O28 |
| InChI | InChI=1S/C76H100BrN16O28/c1-34(14-15-37-10-6-4-7-11-37)20-51(99)43-26-56(103)82-49(30-94)69(113)87-48-29-92-28-41(93(33-92)75-63(107)62(106)60(104)53(32-96)121-75)22-45(66(110)90-58(36(3)97)73(117)88-50(31-95)70(114)84-44(65(109)83-43)21-38-12-8-5-9-13-38)81-55(102)24-42(98)23-47(76(119)120)86-71(115)52(100)27-80-72(116)57(35(2)39-16-18-40(77)19-17-39)89-74(118)59(61(105)64(79)108)91-67(111)46(25-54(78)101)85-68(48)112/h4-20,28,33,35-36,42-53,57-63,75,94-100,104-107H,21-27,29-32H2,1-3H3,(H2,78,101)(H2,79,108)(H,80,116)(H,81,102)(H,82,103)(H,83,109)(H,84,114)(H,85,112)(H,86,115)(H,87,113)(H,88,117)(H,89,118)(H,90,110)(H,91,111)(H,119,120)/b15-14+,34-20+/t35-,36+,42+,43-,44-,45-,46-,47-,48+,49-,50-,51+,52-,53-,57-,58-,59-,60+,61+,62+,63-,75-/m0/s1 |
| InChIKey | DOWLYDYPVRVVPB-LUOAFJJQSA-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 | 1765.624 g/mol |
| Solvent | DMSO-D6:H2O=4:1 |
| Source File Reference | UWRU3356 |