Calancardin B

This dataset contains NMR spectra obtained for the sample -Calancardin B date: 2022-09-26T13:56:58.000Z isFt: true name: Calancardin B/0 phc0: 116.1641 phc1: -18.90791 type: NMR Spectrum DECIM: 840 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 13C reverse: false solvent: Acetone dimension: 1 increment: 16.90052117616536 isComplex: true probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.1472 spectrumSize: 65536 baseFrequency: 100.61779753 fieldStrength: 9.396159066431597 numberOfScans: 5000 pulseSequence: zgpg30 spectralWidth: 236.607296466315 numberOfPoints: 15 relaxationTime: 2 acquisitionTime: 0.0002940000000000002 frequencyOffset: 11067.957728002399 originFrequency: 100.628865487728 pulseStrength90: 23148.148148148146 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-09-23T11:50:47.000Z isFt: true name: Calancardin B/0 phc0: -301.6676 phc1: -0.929837 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 1H reverse: false solvent: Acetone dimension: 1 increment: 0.3593684005095737 isComplex: true probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.1526 spectrumSize: 65536 baseFrequency: 400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.4839988290457 numberOfPoints: 58 relaxationTime: 1 acquisitionTime: 0.0034769999999999936 frequencyOffset: 2400.8999999978187 originFrequency: 400.1524009 pulseStrength90: 20833.333333333332 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-09-26T21:26:56.000Z isFt: true name: Calancardin B/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: Acetone dimension: 2 increment: 5.12098434440055 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 298.142 spectrumSize: 2048,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 24 pulseSequence: cosygpppqf spectralWidth: 20.4839373776022,20.4839382977791 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00024400000000000048 frequencyOffset: 3601.349999996728,3601.349999996728 originFrequency: 400.15360135,400.15360135 pulseStrength90: 20833.333333333332 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,640 lpNumberOfCoefficients: 0,80 windowMultiplicationMode: 4,4 date: 2022-09-26T19:32:14.000Z isFt: true name: Calancardin B/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: Acetone dimension: 2 increment: 4.09678747552044 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 298.1485 spectrumSize: 4096,1024 baseFrequency: 400.15,100.61779753 fieldStrength: 9.398161044985478 numberOfScans: 64 pulseSequence: hmbcetgpl3nd spectralWidth: 20.4839373776022,236.607299999999 numberOfPoints: 6 relaxationTime: 2 acquisitionTime: 0.0003050000000000006 frequencyOffset: 3601.349999996728,11067.957728002399 originFrequency: 400.15360135,100.628865487728 pulseStrength90: 20833.333333333332 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 3,4 date: 2022-09-26T15:22:44.000Z isFt: true name: Calancardin B/0 phc0: -122.9406,0 phc1: 0,0 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: Acetone dimension: 2 increment: 5.12098434440055 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 298.1404 spectrumSize: 2048,2048 baseFrequency: 400.15,100.61779753 fieldStrength: 9.398161044985478 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 20.4839373776022,236.607299999999 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00024400000000000048 frequencyOffset: 3601.349999996728,11067.957728002399 originFrequency: 400.15360135,100.628865487728 pulseStrength90: 20833.333333333332 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-09-27T01:47:46.000Z isFt: true name: Calancardin B/0 phc0: 65.00465,106.5115 phc1: -6,-200.175 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: Acetone dimension: 2 increment: 6.8279791258674 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 298.1903 spectrumSize: 1024,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: noesygpphzs spectralWidth: 20.4839373776022,20.4839382977791 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.00018300000000000036 frequencyOffset: 3601.349999996728,3601.349999996728 originFrequency: 400.15360135,400.15360135 pulseStrength90: 20833.333333333332 experimentNumber: 0 acquisitionScheme: States-TPPI linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

本数据集包含针对样品Calancardin B的核磁共振（Nuclear Magnetic Resonance, NMR）光谱数据，各条光谱的详细参数如下：
1. 采集时间：2022-09-26T13:56:58.000Z，已傅里叶变换，文件名为Calancardin B/0，相位校正参数phc0: 116.1641，phc1: -18.90791，类型为核磁共振光谱，抽取因子（DECIM）: 840，采集模式（aqMod）: 3，非自由感应衰减数据（isFid: false），数据偏移（tdOff）: 0，标题：参数文件，TopSpin 4.1.3，DSPFVS值: 21，观测核：¹³C，未反转（reverse: false），溶剂：丙酮（Acetone），维度：1维，采样增量：16.90052117616536，复数值数据（isComplex: true），探头名称：Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT)，实验类型：一维实验，组延迟：76，测试温度：298.1472，谱图尺寸：65536，基频：100.61779753，磁场强度：9.396159066431597，扫描次数：5000，脉冲序列：zgpg30，谱宽：236.607296466315，点数：15，弛豫时间：1，采集时间：0.0002940000000000002，频率偏移：11067.957728002399，原点频率：100.628865487728，90度脉冲强度：23148.148148148146，实验编号：0，线性预测箱：0，线性预测系数数量：0，窗函数乘法模式：1。
2. 采集时间：2022-09-23T11:50:47.000Z，已傅里叶变换，文件名为Calancardin B/0，相位校正参数phc0: -301.6676，phc1: -0.929837，类型为核磁共振光谱，抽取因子: 2440，采集模式: 3，非自由感应衰减数据，数据偏移: 0，标题：参数文件，TopSpin 4.1.3，DSPFVS值: 21，观测核：¹H，未反转，溶剂：丙酮，维度：1维，采样增量：0.3593684005095737，复数值数据，探头名称：Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT)，实验类型：一维实验，组延迟：76，测试温度：298.1526，谱图尺寸：65536，基频：400.15，磁场强度：9.398161044985478，扫描次数：16，脉冲序列：zg30，谱宽：20.4839988290457，点数：58，弛豫时间：1，采集时间：0.0034769999999999936，频率偏移：2400.8999999978187，原点频率：400.1524009，90度脉冲强度：20833.333333333332，实验编号：0，线性预测箱：0，线性预测系数数量：0，窗函数乘法模式：1。
3. 采集时间：2022-09-26T21:26:56.000Z，已傅里叶变换，文件名为Calancardin B/0，相位校正参数phc0: 0,0，phc1: 0,0，类型为核磁共振光谱，抽取因子: 2440，采集模式: 3，非自由感应衰减数据，数据偏移: 0,0，标题：参数文件，TopSpin 4.1.3，DSPFVS值: 20，观测核：¹H,¹H，未反转，溶剂：丙酮，维度：2维，采样增量：5.12098434440055，非复数值数据，探头名称：Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT)，实验类型：相关波谱（COrrelation SpectroscopY, COSY），组延迟：68，测试温度：298.142，谱图尺寸：2048,1024，基频：400.15,400.15，磁场强度：9.398161044985478，扫描次数：24，脉冲序列：cosygpppqf，谱宽：20.4839373776022,20.4839382977791，点数：5，弛豫时间：2，采集时间：0.00024400000000000048，频率偏移：3601.349999996728,3601.349999996728，原点频率：400.15360135,400.15360135，90度脉冲强度：20833.333333333332，实验编号：0，采集方案：非相位敏感（notPhaseSensitive），线性预测箱：0,640，线性预测系数数量：0,80，窗函数乘法模式：4,4。
4. 采集时间：2022-09-26T19:32:14.000Z，已傅里叶变换，文件名为Calancardin B/0，相位校正参数phc0: 0,0，phc1: 0,0，类型为核磁共振光谱，抽取因子: 2440，采集模式: 3，非自由感应衰减数据，数据偏移: 0,0，标题：参数文件，TopSpin 4.1.3，DSPFVS值: 20，观测核：¹H,¹³C，未反转，溶剂：丙酮，维度：2维，采样增量：4.09678747552044，非复数值数据，探头名称：Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT)，实验类型：异核多键相关波谱（Heteronuclear Multiple Bond Correlation, HMBC），组延迟：68，测试温度：298.1485，谱图尺寸：4096,1024，基频：400.15,100.61779753，磁场强度：9.398161044985478，扫描次数：64，脉冲序列：hmbcetgpl3nd，谱宽：20.4839373776022,236.607299999999，点数：6，弛豫时间：2，采集时间：0.0003050000000000006，频率偏移：3601.349999996728,11067.957728002399，原点频率：400.15360135,100.628865487728，90度脉冲强度：20833.333333333332，实验编号：0，采集方案：回波-反回波（Echo-antiecho），线性预测箱：0,800，线性预测系数数量：0,60，窗函数乘法模式：3,4。
5. 采集时间：2022-09-26T15:22:44.000Z，已傅里叶变换，文件名为Calancardin B/0，相位校正参数phc0: -122.9406,0，phc1: 0,0，类型为核磁共振光谱，抽取因子: 2440，采集模式: 3，非自由感应衰减数据，数据偏移: 0,0，标题：参数文件，TopSpin 4.1.3，DSPFVS值: 20，观测核：¹H,¹³C，未反转，溶剂：丙酮，维度：2维，采样增量：5.12098434440055，非复数值数据，探头名称：Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT)，实验类型：异核单量子相干波谱（Heteronuclear Single Quantum Coherence, HSQC），组延迟：68，测试温度：298.1404，谱图尺寸：2048,2048，基频：400.15,100.61779753，磁场强度：9.398161044985478，扫描次数：24，脉冲序列：hsqcedetgpsp.3，谱宽：20.4839373776022,236.607299999999，点数：5，弛豫时间：2，采集时间：0.00024400000000000048，频率偏移：3601.349999996728,11067.957728002399，原点频率：400.15360135,100.628865487728，90度脉冲强度：20833.333333333332，实验编号：0，采集方案：回波-反回波，线性预测箱：0,800，线性预测系数数量：0,32，窗函数乘法模式：4,4。
6. 采集时间：2022-09-27T01:47:46.000Z，已傅里叶变换，文件名为Calancardin B/0，相位校正参数phc0: 65.00465,106.5115，phc1: -6,-200.175，类型为核磁共振光谱，抽取因子: 2440，采集模式: 3，非自由感应衰减数据，数据偏移: 0,0，标题：参数文件，TopSpin 4.1.3，DSPFVS值: 21，观测核：¹H,¹H，未反转，溶剂：丙酮，维度：2维，采样增量：6.8279791258674，非复数值数据，探头名称：Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT)，实验类型：核Overhauser效应波谱（Nuclear Overhauser Effect SpectroscopY, NOESY），组延迟：76，测试温度：298.1903，谱图尺寸：1024,1024，基频：400.15,400.15，磁场强度：9.398161044985478，扫描次数：16，脉冲序列：noesygpphzs，谱宽：20.4839373776022,20.4839382977791，点数：4，弛豫时间：2，采集时间：0.00018300000000000036，频率偏移：3601.349999996728,3601.349999996728，原点频率：400.15360135,400.15360135，90度脉冲强度：20833.333333333332，实验编号：0，采集方案：States-TPPI，线性预测箱：0,800，线性预测系数数量：0,60，窗函数乘法模式：4,4。