![6,6'-(1,4-Phenylene)bis(5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,7-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2,4(3H)-dione)](/api/spectrum/2DrjGpyiCWG/structure.png?h=300&w=458 "6,6'-(1,4-Phenylene)bis(5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,7-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2,4(3H)-dione)")
| SpectraBase Compound ID | Iy72Y46XXDF |
|---|---|
| InChI | InChI=1S/C34H32N6O8/c1-33(2)9-15(41)19(16(42)10-33)21-23-27(37-31(47)39-29(23)45)35-25(21)13-5-7-14(8-6-13)26-22(20-17(43)11-34(3,4)12-18(20)44)24-28(36-26)38-32(48)40-30(24)46/h5-8,41,43H,9-12H2,1-4H3,(H3,35,37,39,45,47)(H3,36,38,40,46,48) |
| InChIKey | YIVWLGQBLHRGPC-UHFFFAOYSA-N |
| Mol Weight | 652.7 g/mol |
| Molecular Formula | C34H32N6O8 |
| Exact Mass | 652.228162 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 2DrjGpyiCWG |
|---|---|
| Name | 6,6'-(1,4-Phenylene)bis(5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,7-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2,4(3H)-dione) |
| Appearance | Gray powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C34H32N6O8 |
| InChI | InChI=1S/C34H32N6O8/c1-33(2)9-15(41)19(16(42)10-33)21-23-27(37-31(47)39-29(23)45)35-25(21)13-5-7-14(8-6-13)26-22(20-17(43)11-34(3,4)12-18(20)44)24-28(36-26)38-32(48)40-30(24)46/h5-8,41,43H,9-12H2,1-4H3,(H3,35,37,39,45,47)(H3,36,38,40,46,48) |
| InChIKey | YIVWLGQBLHRGPC-UHFFFAOYSA-N |
| Instrument Name | Agilent 5975C VL MSD |
| Ionization Type | EI |
| Literature Reference DOI | 10.1002/jhet.3320 |
| Molecular Weight | 652.664 g/mol |
| Reported Formula | C34H32N6O8 |
| SMILES | N1C(NC(c2c(c(-c3ccc(-c4c(C5=C(CC(CC5=O)(C)C)O)c5c(NC(NC5=O)=O)[nH]4)cc3)[nH]c12)C1=C(CC(CC1=O)(C)C)O)=O)=O |
| SPLASH | splash10-0a6u-9751000000-5b7e9d93378acfacd9df |
| Source of Spectrum | Y-55-SM16-6a |
| Wiley ID | 1878915 |