| SpectraBase Compound ID | DsjNq9XMsHi |
|---|---|
| InChI | InChI=1S/C36H52N2O6/c1-7-24(22(2)3)9-8-23(4)31-12-13-32-30-11-10-26-20-29(14-16-35(26,5)33(30)15-17-36(31,32)6)44-34(39)25-18-27(37(40)41)21-28(19-25)38(42)43/h10,18-19,21-24,29-33H,7-9,11-17,20H2,1-6H3/t23-,24?,29-,30?,31?,32?,33?,35-,36+/m0/s1 |
| InChIKey | XEYODGRLQSJBKV-MDNCNZEUSA-N |
| Mol Weight | 608.8 g/mol |
| Molecular Formula | C36H52N2O6 |
| Exact Mass | 608.382537 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ed0TpPE9rKK |
|---|---|
| Name | .beta.-Sitosterol 3,5-dinitrolbenzoate dev |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 608.382537396 u |
| Formula | C36H52N2O6 |
| InChI | InChI=1S/C36H52N2O6/c1-7-24(22(2)3)9-8-23(4)31-12-13-32-30-11-10-26-20-29(14-16-35(26,5)33(30)15-17-36(31,32)6)44-34(39)25-18-27(37(40)41)21-28(19-25)38(42)43/h10,18-19,21-24,29-33H,7-9,11-17,20H2,1-6H3/t23-,24?,29-,30?,31?,32?,33?,35-,36+/m0/s1 |
| InChIKey | XEYODGRLQSJBKV-MDNCNZEUSA-N |
| Molecular Weight | 608.820 g/mol |
| SMILES | [C@@]12(C(C3CC=C4[C@@](C3CC2)(CC[C@](OC(C2=CC(N(=O)=O)=CC(N(=O)=O)=C2)=O)(C4)[H])C)CCC1[C@](CCC(C(C)C)CC)(C)[H])C |