AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL

This dataset contains NMR spectra obtained for the sample -AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL date: 2024-08-19T17:50:13.000Z isFt: true name: AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/1 phc0: -20.90166 phc1: 41.54116 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 4.998669471131275 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1505 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-08-20T03:03:49.000Z isFt: true name: AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/10 phc0: -21.62674 phc1: 40.71448 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 4.998669471131275 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1502 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 50 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 10 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-08-20T01:45:21.000Z isFt: true name: AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/2 phc0: -17.6228 phc1: -79.96218 type: NMR Spectrum DECIM: 560 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 47.327373068158664 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1477 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 500 pulseSequence: udeft spectralWidth: 283.964238408952 numberOfPoints: 7 relaxationTime: 4 acquisitionTime: 0.00008399999999999987 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 23584.90566037736 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2024-08-20T01:48:15.000Z isFt: true name: AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/3 phc0: 65.41486 phc1: 171.6144 type: NMR Spectrum DECIM: 992 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 26.717599740426834 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: dept groupDelay: 67.9840087890625 temperature: 298.1485 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 32 pulseSequence: deptsp135 spectralWidth: 160.305598442561 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0001488000000005666 frequencyOffset: 10060.621999997466 originFrequency: 125.767849148 pulseStrength90: 23584.90566037736 experimentNumber: 3 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-08-20T01:56:06.000Z isFt: true name: AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/4 phc0: 44.98304 phc1: 227.4534 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 39.439477556902666 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: dept groupDelay: 67.9838256835938 temperature: 298.1506 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 128 pulseSequence: deptsp90 spectralWidth: 236.636865341416 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0001007999999997346 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 23584.90566037736 experimentNumber: 4 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-08-20T02:11:28.000Z isFt: true name: AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/5 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.62294702731525 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1497 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 9 relaxationTime: 1.5 acquisitionTime: 0.0006160000000000007 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19607.843137254902 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2024-08-20T02:33:04.000Z isFt: true name: AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/6 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.24589145792955 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.1503 spectrumSize: 4096,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: hmbcetgpl3nd spectralWidth: 12.9835658317182,239.487911911164 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0003079999999999992 frequencyOffset: 2750.714999990578,12575.779000002285 originFrequency: 500.132750715,125.770364305 pulseStrength90: 19607.843137254902 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2024-08-20T02:35:02.000Z isFt: true name: AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/7 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.24588983499355 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.1508 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00030800000000000006 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 19607.843137254902 experimentNumber: 7 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-08-20T02:57:37.000Z isFt: true name: AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/8 phc0: -44.21659,267.9648 phc1: 30.88338,-180 type: NMR Spectrum DECIM: 4000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 4.998676844130975 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1505 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00020000000000000004 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 19607.843137254902 experimentNumber: 8 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2024-08-20T03:00:53.000Z isFt: true name: AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/9 phc0: 0,180 phc1: 0,-180 type: NMR Spectrum DECIM: 4000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.4993384220654873 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: tocsy groupDelay: 76 temperature: 298.1502 spectrumSize: 2048,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 2 pulseSequence: mlevphpr.2 spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004000000000000001 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 19607.843137254902 experimentNumber: 9 acquisitionScheme: States-TPPI linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

本数据集包含针对样品**AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL**采集的核磁共振（Nuclear Magnetic Resonance, NMR）谱图，所有谱图均采用布鲁克TopSpin 3.6.2软件进行参数配置，测试溶剂为氘代氯仿（CDCl3），使用探头型号为Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)，磁场强度约为11.74 T。各谱图详情如下：
1. 谱图1：文件名为`AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/1`，原始采集时间为2024-08-19T17:50:13.000Z，处理时间为2024-08-20T03:03:49.000Z，已完成傅里叶变换（isFt: true），为NMR谱图，检测核为氢核（¹H），属于一维实验（experiment: 1d），相位校正参数phc0=-20.90166、phc1=41.54116，DECIM=2000，aqMod=3，非原始自由感应衰减数据（isFid: false），tdOff=0，DSPFVS=20，非反转采集（reverse: false），采样增量为4.998669471131275，为复数据格式（isComplex: true），实验编号为1，组延迟为67.9862518310547，测试温度为298.1505 K，谱图尺寸为65536，基频为500.13 MHz，实际磁场强度为11.746350827011339 T，扫描次数为8，脉冲序列为zg30，谱宽为19.9946778845251，采样点数为5，弛豫时间为1，采集时间为0.00020000000000017524 s，频率偏移为3088.3019999805583 Hz，起始频率为500.133088302 MHz，90°脉冲强度为19607.843137254902，线性预测bin为0，线性预测系数数目为0，窗函数乘法模式为1。
2. 谱图10：文件名为`AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/10`，处理时间为2024-08-20T01:45:21.000Z，已完成傅里叶变换，为¹H NMR一维谱，相位校正参数phc0=-21.62674、phc1=40.71448，其余参数与谱图1基本一致，扫描次数为50，实验编号为10。
3. 谱图2：文件名为`AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/2`，处理时间为2024-08-20T01:48:15.000Z，已完成傅里叶变换，为碳核（¹³C）一维NMR谱，检测核为¹³C，相位校正参数phc0=-17.6228、phc1=-79.96218，DECIM=560，采样增量为47.327373068158664，脉冲序列为udeft，扫描次数为500，谱宽为283.964238408952，采样点数为7，弛豫时间为4，采集时间为0.00008399999999999987 s，频率偏移为12575.779000002285 Hz，起始频率为125.770364305 MHz，90°脉冲强度为23584.90566037736，线性预测bin为262144，线性预测系数数目为4096，实验编号为2。
4. 谱图3：文件名为`AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/3`，处理时间为2024-08-20T01:56:06.000Z，已完成傅里叶变换，为¹³C DEPT-135实验谱，脉冲序列为deptsp135，扫描次数为32，测试温度为298.1485 K，谱图尺寸为32768，基频为125.757788526 MHz，实验编号为3。
5. 谱图4：文件名为`AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/4`，处理时间为2024-08-20T02:11:28.000Z，已完成傅里叶变换，为¹³C DEPT-90实验谱，脉冲序列为deptsp90，扫描次数为128，测试温度为298.1506 K，谱图尺寸为32768，实验编号为4。
6. 谱图5：文件名为`AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/5`，处理时间为2024-08-20T02:33:04.000Z，已完成傅里叶变换，为二维异核单量子相干谱（HSQC, Heteronuclear Single Quantum Coherence），检测核为¹H和¹³C，相位校正参数为phc0=-159.3368,3.253899、phc1=-12.14621,0，DECIM=3080，tdOff=0,0，DSPFVS=21，非反转采集，采样增量为1.62294702731525，非复数据格式（isComplex: false），实验编号为5，组延迟为76，测试温度为298.1497 K，谱图尺寸为2048,2048，基频为500.13,125.757788526 MHz，扫描次数为16，脉冲序列为hsqcedetgpsisp2.3，谱宽为12.983576218522,164.962602395549，采样点数为9，弛豫时间为1.5，采集时间为0.0006160000000000007 s，频率偏移为2350.610999997116,9431.835000000887 Hz，起始频率为500.132350611,125.767220361 MHz，90°脉冲强度为19607.843137254902，采集方案为Echo-antiecho，线性预测bin为0,256，线性预测系数数目为0,60，窗函数乘法模式为4,4。
7. 谱图6：文件名为`AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/6`，处理时间为2024-08-20T02:35:02.000Z，已完成傅里叶变换，为二维异核多键相干谱（HMBC, Heteronuclear Multiple Bond Correlation），检测核为¹H和¹³C，相位校正参数为phc0=0,0、phc1=0,0，DECIM=3080，采样增量为3.24589145792955，脉冲序列为hmbcetgpl3nd，扫描次数为16，谱宽为12.9835658317182,239.487911911164，采样点数为5，弛豫时间为2，采集时间为0.0003079999999999992 s，频率偏移为2750.714999990578,12575.779000002285 Hz，起始频率为500.132750715,125.770364305 MHz，90°脉冲强度为19607.843137254902，实验编号为6，其余参数匹配HSQC实验配置。
8. 谱图7：文件名为`AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/7`，处理时间为2024-08-20T02:57:37.000Z，已完成傅里叶变换，为二维同核相关谱（COSY, Correlation Spectroscopy），检测核为¹H和¹H，相位校正参数为phc0=0,0、phc1=0,0，DECIM=3080，采样增量为3.24588983499355，脉冲序列为cosygpppqf，扫描次数为1，采集方案为notPhaseSensitive，谱图尺寸为1024,1024，基频为500.13,500.13 MHz，实验编号为7。
9. 谱图8：文件名为`AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/8`，处理时间为2024-08-20T03:00:53.000Z，已完成傅里叶变换，为二维核Overhauser效应谱（NOESY, Nuclear Overhauser Effect Spectroscopy），检测核为¹H和¹H，相位校正参数为phc0=-44.21659,267.9648、phc1=30.88338,-180，DECIM=4000，采样增量为4.998676844130975，脉冲序列为noesygpphpp，扫描次数为4，采集方案为States-TPPI，谱图尺寸为1024,1024，基频为500.13,500.13 MHz，实验编号为8。
10. 谱图9：文件名为`AEIV-022B_C1_C17_diol_C3_OTBDMS_08.19.2024_FULL/9`，处理时间为2024-08-20T02:57:37.000Z，已完成傅里叶变换，为二维总相关谱（TOCSY, Total Correlation Spectroscopy），检测核为¹H和¹H，相位校正参数为phc0=0,180、phc1=0,-180，DECIM=4000，采样增量为2.4993384220654873，脉冲序列为mlevphpr.2，扫描次数为2，采集方案为States-TPPI，谱图尺寸为2048,1024，基频为500.13,500.13 MHz，90°脉冲强度为19607.843137254902，线性预测bin为0,256，线性预测系数数目为0,32，窗函数乘法模式为4,4，实验编号为9。