| SpectraBase Compound ID | 5PM9X6OSWUr |
|---|---|
| InChI | InChI=1S/C25H33Cl2N5O6S/c1-3-15-25(38)32-10-14(26)19(27)21(32)23(37)31-20(12(2)34)22(36)29-17(11-33)24(39)30-16(9-18(35)28-15)13-7-5-4-6-8-13/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,35)(H,29,36)(H,30,39)(H,31,37)/t12?,14-,15-,16-,17+,19-,20+,21+/m1/s1 |
| InChIKey | POCASOZPLGAOEZ-FDKJKTTLSA-N |
| Mol Weight | 602.5 g/mol |
| Molecular Formula | C25H33Cl2N5O6S |
| Exact Mass | 601.15286 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3Ri6vHwgU3s |
|---|---|
| Name | THIOASTIN-B |
| Compound Number | 5 |
| Copyright | Copyright © 1980, 1981-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| InChI | InChI=1S/C25H33Cl2N5O6S/c1-3-15-25(38)32-10-14(26)19(27)21(32)23(37)31-20(12(2)34)22(36)29-17(11-33)24(39)30-16(9-18(35)28-15)13-7-5-4-6-8-13/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,35)(H,29,36)(H,30,39)(H,31,37)/t12?,14-,15-,16-,17+,19-,20+,21+/m1/s1 |
| InChIKey | POCASOZPLGAOEZ-FDKJKTTLSA-N |
| Literature Reference | H.MORITA,S.NAGASHIMA,K.TAKEYA,H.ITOKAWA J.CHEM.SOC.PERKIN-1,2327(1995) |
| Solvent | Dimethyl sulfoxide-d6 |
| Technique | SELECTIVE DECOUPLING; C/H SHIFT CORRELATION |