| SpectraBase Compound ID | CCR7PFZcSal |
|---|---|
| InChI | InChI=1S/C69H87BrN16O22/c1-34(13-14-36-15-17-39(70)18-16-36)21-51(91)42-28-55(95)77-49(31-87)65(103)82-48-30-86-29-40(74-33-86)24-45(62(100)84-56(35(2)89)67(105)83-50(32-88)66(104)79-44(61(99)78-42)23-38-11-7-4-8-12-38)75-54(94)26-41(90)25-47(69(107)108)76-53(93)19-20-73-60(98)43(22-37-9-5-3-6-10-37)81-68(106)57(58(96)59(72)97)85-63(101)46(27-52(71)92)80-64(48)102/h3-18,21,29,33,35,41-51,56-58,87-91,96H,19-20,22-28,30-32H2,1-2H3,(H2,71,92)(H2,72,97)(H,73,98)(H,75,94)(H,76,93)(H,77,95)(H,78,99)(H,79,104)(H,80,102)(H,81,106)(H,82,103)(H,83,105)(H,84,100)(H,85,101)(H,107,108)/b14-13+,34-21+/t35-,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51+,56-,57-,58+/m0/s1 |
| InChIKey | XWWMKHNRJFSZAC-NQQDHSHNSA-N |
| Mol Weight | 1572.4 g/mol |
| Molecular Formula | C69H87BrN16O22 |
| Exact Mass | 1570.536421 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BcC5hZx1sue |
|---|---|
| Name | THEONELLAMIDE-C |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C69H87BrN16O22 |
| InChI | InChI=1S/C69H87BrN16O22/c1-34(13-14-36-15-17-39(70)18-16-36)21-51(91)42-28-55(95)77-49(31-87)65(103)82-48-30-86-29-40(74-33-86)24-45(62(100)84-56(35(2)89)67(105)83-50(32-88)66(104)79-44(61(99)78-42)23-38-11-7-4-8-12-38)75-54(94)26-41(90)25-47(69(107)108)76-53(93)19-20-73-60(98)43(22-37-9-5-3-6-10-37)81-68(106)57(58(96)59(72)97)85-63(101)46(27-52(71)92)80-64(48)102/h3-18,21,29,33,35,41-51,56-58,87-91,96H,19-20,22-28,30-32H2,1-2H3,(H2,71,92)(H2,72,97)(H,73,98)(H,75,94)(H,76,93)(H,77,95)(H,78,99)(H,79,104)(H,80,102)(H,81,106)(H,82,103)(H,83,105)(H,84,100)(H,85,101)(H,107,108)/b14-13+,34-21+/t35-,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51+,56-,57-,58+/m0/s1 |
| InChIKey | XWWMKHNRJFSZAC-NQQDHSHNSA-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 | 1572.448 g/mol |
| Solvent | DMSO-D6:H2O=4:1 |
| Source File Reference | UWRU3358 |