| SpectraBase Compound ID | CJwxIFFvyP8 |
|---|---|
| InChI | InChI=1S/C38H72O8Si4/c1-27-17-20-31-37(2,22-16-23-38(31,3)29(27)19-18-28-21-24-40-35(28)39)26-41-36-34(46-50(13,14)15)33(45-49(10,11)12)32(44-48(7,8)9)30(43-36)25-42-47(4,5)6/h21,29-34,36H,1,16-20,22-26H2,2-15H3/t29-,30-,31-,32-,33+,34-,36-,37+,38+/m1/s1 |
| InChIKey | NOQBWIXGMYYMOE-RDVSHWPOSA-N |
| Mol Weight | 769.3 g/mol |
| Molecular Formula | C38H72O8Si4 |
| Exact Mass | 768.430425 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Jwt2H8svJLy |
|---|---|
| Name | Neoandrographolide, 4tms derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 768.430425410 u |
| Formula | C38H72O8Si4 |
| InChI | InChI=1S/C38H72O8Si4/c1-27-17-20-31-37(2,22-16-23-38(31,3)29(27)19-18-28-21-24-40-35(28)39)26-41-36-34(46-50(13,14)15)33(45-49(10,11)12)32(44-48(7,8)9)30(43-36)25-42-47(4,5)6/h21,29-34,36H,1,16-20,22-26H2,2-15H3/t29-,30-,31-,32-,33+,34-,36-,37+,38+/m1/s1 |
| InChIKey | NOQBWIXGMYYMOE-RDVSHWPOSA-N |
| Molecular Weight | 769.326 g/mol |
| SMILES | C1(OCC=C1CC[C@@]1(C(CC[C@]2([C@@]1(C)CCC[C@@]2(C)CO[C@]1([C@](O[Si](C)(C)C)([C@@](O[Si](C)(C)C)([C@](O[Si](C)(C)C)([C@](O1)(CO[Si](C)(C)C)[H])[H])[H])[H])[H])[H])=C)[H])=O |