| SpectraBase Compound ID | IpCop0sDrPr |
|---|---|
| InChI | InChI=1S/C48H78N8O9S/c1-15-47(11,12)64-29(9)37-43(61)50-32(24-27(5)6)45(62)55-21-17-19-34(55)40(58)52-36(28(7)8)46(63)56-22-18-20-35(56)41(59)54-38(30(10)65-48(13,14)16-2)42(60)49-31(23-26(3)4)44-51-33(25-66-44)39(57)53-37/h15-16,26-38H,1-2,17-25H2,3-14H3,(H,49,60)(H,50,61)(H,52,58)(H,53,57)(H,54,59)/t29-,30-,31+,32+,33+,34-,35+,36+,37+,38+/m1/s1 |
| InChIKey | FOCOTNVJSJLTEU-IEOZLUQPSA-N |
| Mol Weight | 943.3 g/mol |
| Molecular Formula | C48H78N8O9S |
| Exact Mass | 942.561247 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7RzbPLAnwKI |
|---|---|
| Name | Patellin 3 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 942.561247289 u |
| Formula | C48H78N8O9S |
| InChI | InChI=1S/C48H78N8O9S/c1-15-47(11,12)64-29(9)37-43(61)50-32(24-27(5)6)45(62)55-21-17-19-34(55)40(58)52-36(28(7)8)46(63)56-22-18-20-35(56)41(59)54-38(30(10)65-48(13,14)16-2)42(60)49-31(23-26(3)4)44-51-33(25-66-44)39(57)53-37/h15-16,26-38H,1-2,17-25H2,3-14H3,(H,49,60)(H,50,61)(H,52,58)(H,53,57)(H,54,59)/t29-,30-,31+,32+,33+,34-,35+,36+,37+,38+/m1/s1 |
| InChIKey | FOCOTNVJSJLTEU-IEOZLUQPSA-N |
| Molecular Weight | 943.259 g/mol |
| SMILES | C1(N2[C@](C(N[C@](C(N[C@](C3=N[C@@](CS3)(C(N[C@](C(N[C@](C(N3[C@@](C(N[C@]1(C(C)C)[H])=O)(CCC3)[H])=O)(CC(C)C)[H])=O)([C@](OC(C=C)(C)C)(C)[H])[H])=O)[H])(CC(C)C)[H])=O)([C@](OC(C=C)(C)C)(C)[H])[H])=O)(CCC2)[H])=O |