| SpectraBase Compound ID | GGdKegqars4 |
|---|---|
| InChI | InChI=1S/C40H49NO4S/c1-27-19-21-33(40(2,3)30-15-9-6-10-16-30)35(23-27)45-39(42)37-32(26-41(38(37)46)25-28-13-7-5-8-14-28)29-20-22-34(43-4)36(24-29)44-31-17-11-12-18-31/h5-10,13-16,20,22,24,27,31-33,35,37H,11-12,17-19,21,23,25-26H2,1-4H3/t27-,32-,33-,35-,37+/m1/s1 |
| InChIKey | ZBEUYLQRBDHSHE-FKPRGPODSA-N |
| Mol Weight | 639.9 g/mol |
| Molecular Formula | C40H49NO4S |
| Exact Mass | 639.33823 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Gepu9aaTh4c |
|---|---|
| Name | (1R,3R,4S)-8-Phenylmenthyl (4S,3R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-thione-3-carboxylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 639.338230232 u |
| Formula | C40H49NO4S |
| InChI | InChI=1S/C40H49NO4S/c1-27-19-21-33(40(2,3)30-15-9-6-10-16-30)35(23-27)45-39(42)37-32(26-41(38(37)46)25-28-13-7-5-8-14-28)29-20-22-34(43-4)36(24-29)44-31-17-11-12-18-31/h5-10,13-16,20,22,24,27,31-33,35,37H,11-12,17-19,21,23,25-26H2,1-4H3/t27-,32-,33-,35-,37+/m1/s1 |
| InChIKey | ZBEUYLQRBDHSHE-FKPRGPODSA-N |
| Molecular Weight | 639.895 g/mol |
| SMILES | [C@@]1(C(N(CC=2C=CC=CC2)C[C@@]1(C=1C=C(OC2CCCC2)C(=CC1)OC)[H])=S)(C(O[C@]1([C@](C(C=2C=CC=CC2)(C)C)(CC[C@](C1)(C)[H])[H])[H])=O)[H] |