![(3S,6R,12S)-6-Benzyl-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone, 2tms derivative](/api/spectrum/BMW9d6658T3/structure.png?h=300&w=458 "(3S,6R,12S)-6-Benzyl-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone, 2tms derivative")
| SpectraBase Compound ID | 2tBPoQv3iYt |
|---|---|
| InChI | InChI=1S/C37H64N4O6Si2/c1-10-26(2)33-37(45)41-24-18-17-22-31(41)36(44)38-29(34(42)39-30(35(43)40-33)25-28-19-13-11-14-20-28)21-15-12-16-23-32(47-49(7,8)9)27(3)46-48(4,5)6/h11,13-14,19-20,26-27,29-33H,10,12,15-18,21-25H2,1-9H3,(H,38,44)(H,39,42)(H,40,43)/t26?,27?,29?,30-,31+,32?,33+/m1/s1 |
| InChIKey | LWRNEIZNTZMNJG-VZUJJMMDSA-N |
| Mol Weight | 717.1 g/mol |
| Molecular Formula | C37H64N4O6Si2 |
| Exact Mass | 716.436439 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BMW9d6658T3 |
|---|---|
| Name | (3S,6R,12S)-6-Benzyl-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone, 2tms derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 716.436438861 u |
| Formula | C37H64N4O6Si2 |
| InChI | InChI=1S/C37H64N4O6Si2/c1-10-26(2)33-37(45)41-24-18-17-22-31(41)36(44)38-29(34(42)39-30(35(43)40-33)25-28-19-13-11-14-20-28)21-15-12-16-23-32(47-49(7,8)9)27(3)46-48(4,5)6/h11,13-14,19-20,26-27,29-33H,10,12,15-18,21-25H2,1-9H3,(H,38,44)(H,39,42)(H,40,43)/t26?,27?,29?,30-,31+,32?,33+/m1/s1 |
| InChIKey | LWRNEIZNTZMNJG-VZUJJMMDSA-N |
| SMILES | C1(N2CCCC[C@]2(C(NC(C(N[C@@](C(N[C@]1(C(CC)C)[H])=O)(CC1=CC=CC=C1)[H])=O)CCCCCC(C(O[Si](C)(C)C)C)O[Si](C)(C)C)=O)[H])=O |