Dataset

20220808-VS-Diterpen 12.

This dataset contains NMR spectra obtained for the sample -20220808-VS-Diterpen 12 date: 2022-08-08T14:06:51.000Z isFt: false name: 20220808-VS-Diterpen 12/10 phc0: -77.75174 phc1: 4.305459 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00006099999999999992 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 300.1498 spectrumSize: 65536 baseFrequency: 600.36 digitalFilter: 76 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 13.652921635574 numberOfPoints: 12 relaxationTime: 1 acquisitionTime: 0.0006709999999999991 frequencyOffset: 3902.3399999678077 originFrequency: 600.36390234 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-08-10T13:46:30.000Z isFt: false name: 20220808-VS-Diterpen 12/11 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006099999999999992 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 300.152 spectrumSize: 2048,2048 baseFrequency: 600.36,600.36 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: cosygpmfppqf spectralWidth: 13.652921635574,14.0000541251526 numberOfPoints: 8 relaxationTime: 1.5 acquisitionTime: 0.00042699999999999943 frequencyOffset: 3902.3399999678077,3902.3399999678077 originFrequency: 600.36390234,600.36390234 pulseStrength90: 31250 experimentNumber: 11 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,100 windowMultiplicationMode: 4,4 date: 2022-08-10T19:31:13.000Z isFt: false name: 20220808-VS-Diterpen 12/12 phc0: -94.16229,184.1376 phc1: 27.43554,0 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006099999999999992 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 300.152 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 13.652921635574,210.020279633083 numberOfPoints: 14 relaxationTime: 2 acquisitionTime: 0.0007929999999999989 frequencyOffset: 3902.3399999678077,16605.670627996005 originFrequency: 600.36390234,150.977247742628 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-08-10T19:31:13.000Z isFt: true name: 20220808-VS-Diterpen 12/12 phc0: -94.16229,184.1376 phc1: 27.43554,0 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 1.050224741198 isComplex: false probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 300.152 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 13.652921635574,210.020279633083 numberOfPoints: 14 relaxationTime: 2 acquisitionTime: 0.0007929999999999989 frequencyOffset: 3902.3399999678077,16605.670627996005 originFrequency: 600.36390234,150.977247742628 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-08-11T03:52:01.000Z isFt: false name: 20220808-VS-Diterpen 12/13 phc0: 24.29925,-174.6555 phc1: -80.83371,0 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006099999999999992 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 300.1506 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 32 pulseSequence: hmbcetgpl3nd spectralWidth: 13.652921635574,210.020279633083 numberOfPoints: 15 relaxationTime: 1.5 acquisitionTime: 0.0008539999999999989 frequencyOffset: 3902.3399999678077,16605.670627996005 originFrequency: 600.36390234,150.977247742628 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-08-11T19:41:04.000Z isFt: false name: 20220808-VS-Diterpen 12/14 phc0: -147.4321 phc1: 121.2931 type: NMR FID DECIM: 640 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000015999999999999972 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.1511 spectrumSize: 65536 baseFrequency: 150.960642072 digitalFilter: 76 fieldStrength: 14.097408614576718 numberOfScans: 10240 pulseSequence: zgpg30 spectralWidth: 206.984830279011 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.00015999999999999971 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 isFt: true name: 20220808-VS-Diterpen 12/15 phc0: 112.676,272.6544 phc1: -21.98628,-180 type: NMR Spectrum isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 nucleus: 1H,1H reverse: false,false dimension: 2 increment: 0.43376624849164497 isComplex: false experiment: null spectrumSize: 1024,1024 baseFrequency: 600.36 fieldStrength: 14.100412257822022 spectralWidth: 5.20519498189974 numberOfPoints: 13 acquisitionTime: 0.0019200000000000011 frequencyOffset: 1756.0661419793178 originFrequency: 600.361756066142 experimentNumber: 15 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 isFt: true name: 20220808-VS-Diterpen 12/16 phc0: -257.1278,274.7447 phc1: 3.944617,-180 type: NMR Spectrum isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 nucleus: 1H,1H reverse: false,false dimension: 2 increment: 2.0513005538746287 isComplex: false experiment: null spectrumSize: 1024,1024 baseFrequency: 600.36 fieldStrength: 14.100412257822022 spectralWidth: 14.3591038771224 numberOfPoints: 8 acquisitionTime: 0.000405999999999999 frequencyOffset: 4042.8360799751317 originFrequency: 600.36404283608 experimentNumber: 16 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Info

molecular Image
InChI InChI=1S/C20H30O3/c1-5-18(2)9-8-15-13(10-18)6-7-16-19(15,3)11-14(21)12-20(16,4)17(22)23/h5-6,14-16,21H,1,7-12H2,2-4H3,(H,22,23)
SMILES C=CC1(C)CCC2C(=CCC3C(C)(C(=O)O)CC(O)CC23C)C1
InChI Key GOFAMPKRFQXJLA-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p56.s309.d1805
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1805
Version
Author Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language english
MetadataCreated 2024-05-15T08:57:27.288046
MetadataModified 2024-09-23T09:37:34.551130
MetadataPublished 2024-01-18 15:58:23
Field Value
No additional information available for this Dataset.
Data-Source Molecule ID Data-Source
No additional information available for this Dataset.