| SpectraBase Compound ID | 3qEKNqxwkIL |
|---|---|
| InChI | InChI=1S/C90H102N8O22P2/c1-15-47-51-29-53-48(16-2)55-31-57-50(18-4)58-32-56-49(17-3)54-30-52(47)68-42-70(54)116-78-36-62(94-86(102)22-8)64(96-88(104)24-10)38-80(78)118-72(56)44-74(58)120-82-40-66(98-90(106)46-122(108,111-27-13)112-28-14)65(97-89(105)45-121(107,109-25-11)110-26-12)39-81(82)119-73(57)43-71(55)117-79-37-63(95-87(103)23-9)61(93-85(101)21-7)35-77(79)115-69(53)41-67(51)113-75-33-59(91-83(99)19-5)60(34-76(75)114-68)92-84(100)20-6/h29-44,47-50H,15-28,45-46H2,1-14H3,(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104)(H,97,105)(H,98,106) |
| InChIKey | PCTUOIPCNVEDQG-UHFFFAOYSA-N |
| Mol Weight | 1709.8 g/mol |
| Molecular Formula | C90H102N8O22P2 |
| Exact Mass | 1708.658391 g/mol |
31P Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BaYkGMSLchz |
|---|---|
| Name | DIPHOSPHONATE-CAVITAND |
| Compound Number | 13 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C90H102N8O22P2 |
| InChI | InChI=1S/C90H102N8O22P2/c1-15-47-51-29-53-48(16-2)55-31-57-50(18-4)58-32-56-49(17-3)54-30-52(47)68-42-70(54)116-78-36-62(94-86(102)22-8)64(96-88(104)24-10)38-80(78)118-72(56)44-74(58)120-82-40-66(98-90(106)46-122(108,111-27-13)112-28-14)65(97-89(105)45-121(107,109-25-11)110-26-12)39-81(82)119-73(57)43-71(55)117-79-37-63(95-87(103)23-9)61(93-85(101)21-7)35-77(79)115-69(53)41-67(51)113-75-33-59(91-83(99)19-5)60(34-76(75)114-68)92-84(100)20-6/h29-44,47-50H,15-28,45-46H2,1-14H3,(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104)(H,97,105)(H,98,106) |
| InChIKey | PCTUOIPCNVEDQG-UHFFFAOYSA-N |
| Literature Reference Author | P.AMRHEIM,A.SHIVANYUK,D.W.JOHNSON,J.REBEK |
| Literature Reference Citation | J.AM.CHEM.SOC.,124,10349(2002) |
| Literature Reference DOI | 10.1021/ja0204269 |
| Solvent | CD2Cl2 |
| Source File Reference | UWSI34947 |