Dataset

Compound 4.1d

This dataset contains NMR spectra obtained for the sample -Compound 4 date: 2022-01-26T04:49:30.000Z isFt: false name: Compound 4/0 phc0: 341.6466 phc1: -209.46 type: NMR FID DECIM: 640 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000015999999999999962 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9837951660156 temperature: 297.9999 spectrumSize: 65536 baseFrequency: 125.805565 digitalFilter: 67.9837951660156 fieldStrength: 11.74831023139669 numberOfScans: 4096 pulseSequence: zgpg30 spectralWidth: 248.371373848336 numberOfPoints: 49 relaxationTime: 2.38 acquisitionTime: 0.0007679999999999982 frequencyOffset: 14087.707168997098 originFrequency: 125.819652707169 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-26T04:49:30.000Z isFt: true name: Compound 4/0 phc0: 341.6466 phc1: -209.46 type: NMR Spectrum DECIM: 640 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 5.174403621840333 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9837951660156 temperature: 297.9999 spectrumSize: 65536 baseFrequency: 125.805565 fieldStrength: 11.74831023139669 numberOfScans: 4096 pulseSequence: zgpg30 spectralWidth: 248.371373848336 numberOfPoints: 49 relaxationTime: 2.38 acquisitionTime: 0.0007679999999999982 frequencyOffset: 14087.707168997098 originFrequency: 125.819652707169 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-25T23:37:33.000Z isFt: false name: Compound 4/0 phc0: 56.58904 phc1: -37.86937 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00005000000000000009 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298 spectrumSize: 32768 baseFrequency: 500.32 digitalFilter: 67.9862518310547 fieldStrength: 11.750813280087803 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 19.987084766512 numberOfPoints: 20 relaxationTime: 2 acquisitionTime: 0.0009500000000000017 frequencyOffset: 3089.4760000137467 originFrequency: 500.323089476 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-25T23:37:33.000Z isFt: true name: Compound 4/0 phc0: 56.58904 phc1: -37.86937 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 1.0519518298164212 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298 spectrumSize: 32768 baseFrequency: 500.32 fieldStrength: 11.750813280087803 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 19.987084766512 numberOfPoints: 20 relaxationTime: 2 acquisitionTime: 0.0009500000000000017 frequencyOffset: 3089.4760000137467 originFrequency: 500.323089476 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-26T08:22:24.000Z isFt: false name: Compound 4/0 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 4816 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012039999999999999 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.9853668212891 temperature: 297.9984 spectrumSize: 2048,2048 baseFrequency: 500.32,500.32 digitalFilter: 67.9853668212891 fieldStrength: 11.750813280087803 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 8.30030533008116,8.30030533008116 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0007223999999999999 frequencyOffset: 1826.139999991483,1826.139999991483 originFrequency: 500.32182614,500.32182614 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-01-26T08:22:24.000Z isFt: true name: Compound 4/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 4816 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.3833842216801935 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.9853668212891 temperature: 297.9984 spectrumSize: 2048,2048 baseFrequency: 500.32,500.32 fieldStrength: 11.750813280087803 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 8.30030533008116,8.30030533008116 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0007223999999999999 frequencyOffset: 1826.139999991483,1826.139999991483 originFrequency: 500.32182614,500.32182614 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-01-26T07:12:40.000Z isFt: false name: Compound 4/0 phc0: 26.9455 phc1: -248.4044 type: NMR FID DECIM: 640 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000015999999999999996 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9837951660156 temperature: 297.9987 spectrumSize: 65536 baseFrequency: 125.805565 digitalFilter: 67.9837951660156 fieldStrength: 11.74831023139669 numberOfScans: 2048 pulseSequence: deptsp135 spectralWidth: 248.371373842747 numberOfPoints: 34 relaxationTime: 2 acquisitionTime: 0.0005279999999999998 frequencyOffset: 14087.709999998311 originFrequency: 125.81965271 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-26T07:12:40.000Z isFt: true name: Compound 4/0 phc0: 26.9455 phc1: -248.4044 type: NMR Spectrum DECIM: 640 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 7.526405267962031 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9837951660156 temperature: 297.9987 spectrumSize: 65536 baseFrequency: 125.805565 fieldStrength: 11.74831023139669 numberOfScans: 2048 pulseSequence: deptsp135 spectralWidth: 248.371373842747 numberOfPoints: 34 relaxationTime: 2 acquisitionTime: 0.0005279999999999998 frequencyOffset: 14087.709999998311 originFrequency: 125.81965271 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-26T11:24:57.000Z isFt: false name: Compound 4/0 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 4816 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012039999999999999 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.9853668212891 temperature: 297.9988 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 digitalFilter: 67.9853668212891 fieldStrength: 11.750813280087803 numberOfScans: 4 pulseSequence: hmbcetgpl2nd spectralWidth: 8.30030533008116,186.575452452105 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0009631999999999999 frequencyOffset: 1826.139999991483,10441.849999992315 originFrequency: 500.32182614,125.81600685 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-01-26T11:24:57.000Z isFt: true name: Compound 4/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 4816 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.037538166260145 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.9853668212891 temperature: 297.9988 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 fieldStrength: 11.750813280087803 numberOfScans: 4 pulseSequence: hmbcetgpl2nd spectralWidth: 8.30030533008116,186.575452452105 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0009631999999999999 frequencyOffset: 1826.139999991483,10441.849999992315 originFrequency: 500.32182614,125.81600685 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-01-26T10:05:25.000Z isFt: false name: Compound 4/0 phc0: 123.53,0 phc1: 0.8375,0 type: NMR FID DECIM: 4816 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012039999999999999 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 67.9853668212891 temperature: 298.0009 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 digitalFilter: 67.9853668212891 fieldStrength: 11.750813280087803 numberOfScans: 2 pulseSequence: hsqcetgpsisp2.2 spectralWidth: 8.30030533008116,166.978693256955 numberOfPoints: 13 relaxationTime: 2 acquisitionTime: 0.0014447999999999998 frequencyOffset: 1826.139999991483,9309.64999999162 originFrequency: 500.32182614,125.81487465 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2022-01-26T10:05:25.000Z isFt: true name: Compound 4/0 phc0: 123.53,0 phc1: 0.8375,0 type: NMR Spectrum DECIM: 4816 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.6916921108400967 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 67.9853668212891 temperature: 298.0009 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 fieldStrength: 11.750813280087803 numberOfScans: 2 pulseSequence: hsqcetgpsisp2.2 spectralWidth: 8.30030533008116,166.978693256955 numberOfPoints: 13 relaxationTime: 2 acquisitionTime: 0.0014447999999999998 frequencyOffset: 1826.139999991483,9309.64999999162 originFrequency: 500.32182614,125.81487465 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Info

molecular Image
InChI InChI=1S/C41H65NO5Si2/c1-28-19-17-23-32(46-48(10,11)39(4,5)6)25-26-35(43)45-41-33(24-18-20-28)37(47-49(12,13)40(7,8)9)30(3)29(2)36(41)34(42-38(41)44)27-31-21-15-14-16-22-31/h14-16,18,21-22,24-26,28-29,32-34,36-37H,3,17,19-20,23,27H2,1-2,4-13H3,(H,42,44)/b24-18+,26-25+/t28-,29-,32-,33+,34+,36+,37-,41-/m1/s1
SMILES C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O[Si](C)(C)C(C)(C)C
InChI Key GNABLGMVEATFIO-WRHYBGTASA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p61.s424.d2134
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2134
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T15:33:09.145141
MetadataModified 2024-09-23T09:28:00.504153
MetadataPublished 2024-02-21 11:17:00
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z)

Temperature : 297.9999 K

magnetic field strength : 11.74831023139669 Tesla

number of scans : 4096 scans

nuclear magnetic resonance pulse sequence : zgpg30

Spectral Width : 248.371373848336

number of data points : 49 points

relaxation time measurement : 2.38 seconds

Data-Source Molecule ID Data-Source
No additional information available for this Dataset.