| SpectraBase Compound ID | 9Zf2EI1UUkb |
|---|---|
| InChI | InChI=1S/C50H47N5O9/c1-29(2)25-42-45(58)54-41-24-14-12-22-38(41)50(47(54)55(42)49(61)63-27-31-15-5-4-6-16-31)26-40(46(59)64-50)53-44(57)36-21-11-13-23-39(36)52-43(56)30(3)51-48(60)62-28-37-34-19-9-7-17-32(34)33-18-8-10-20-35(33)37/h4-24,29-30,37,40,42,47H,25-28H2,1-3H3,(H,51,60)(H,52,56)(H,53,57)/t30-,40+,42-,47-,50+/m0/s1 |
| InChIKey | ZWNMUAGMJFBLCD-JOWPHQSJSA-N |
| Mol Weight | 862.0 g/mol |
| Molecular Formula | C50H47N5O9 |
| Exact Mass | 861.337378 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | C9iNL2slLJh |
|---|---|
| Name | MINOR-ROTAMER |
| Compound Number | 52 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C50H47N5O9 |
| InChI | InChI=1S/C50H47N5O9/c1-29(2)25-42-45(58)54-41-24-14-12-22-38(41)50(47(54)55(42)49(61)63-27-31-15-5-4-6-16-31)26-40(46(59)64-50)53-44(57)36-21-11-13-23-39(36)52-43(56)30(3)51-48(60)62-28-37-34-19-9-7-17-32(34)33-18-8-10-20-35(33)37/h4-24,29-30,37,40,42,47H,25-28H2,1-3H3,(H,51,60)(H,52,56)(H,53,57)/t30-,40+,42-,47-,50+/m0/s1 |
| InChIKey | ZWNMUAGMJFBLCD-JOWPHQSJSA-N |
| Literature Reference Author | B.B.SNIDER,H.ZENG |
| Literature Reference Citation | J.ORG.CHEM.,68,545(2003) |
| Literature Reference DOI | 10.1021/jo0264980 |
| Molecular Weight | 861.951 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWVN25432 |