Dataset

janolusimide-B CD3OD.1d

This dataset contains NMR spectra obtained for the sample -janolusimide-B MeOD date: 2011-09-04T22:52:55.000Z isFt: true name: janolusimide-B MeOD/1 phc0: -71.40855 phc1: -3.308098 type: NMR Spectrum DECIM: 2496 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 2.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.6909815042404518 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z108618/0212 experiment: 1d groupDelay: 67.9842376708984 temperature: 300.1 spectrumSize: 16384 baseFrequency: 399.87 fieldStrength: 9.391584798346479 numberOfScans: 128 pulseSequence: zg30 spectralWidth: 20.0384636229731 numberOfPoints: 30 relaxationTime: 0.1 acquisitionTime: 0.001809600000000003 frequencyOffset: 1999.3500000055064 originFrequency: 399.87199935 pulseStrength90: 16778.523489932886 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2011-09-23T06:51:53.000Z isFt: true name: janolusimide-B MeOD/2 phc0: -103.3797,0 phc1: -28.4,0 type: NMR Spectrum DECIM: 2496 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: 5.009615905743275 isComplex: false probeName: 5 mm PABBO BB-1H/D Z-GRD Z108618/0212 experiment: hsqc groupDelay: 67.9842376708984 temperature: 300.1 spectrumSize: 1024,256 baseFrequency: 399.87,100.547391 fieldStrength: 9.391584798346479 numberOfScans: 32 pulseSequence: hsqcetgpsi spectralWidth: 20.0384636229731,237.905623711432 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00024960000000000043 frequencyOffset: 1999.3500000055064,11160.76040099756 originFrequency: 399.87199935,100.558551760401 pulseStrength90: 16778.523489932886 experimentNumber: 2 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2011-09-23T09:31:26.000Z isFt: true name: janolusimide-B MeOD/3 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2496 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: 5.009615905743275 isComplex: false probeName: 5 mm PABBO BB-1H/D Z-GRD Z108618/0212 experiment: hmbc groupDelay: 67.9842376708984 temperature: 300.1 spectrumSize: 1024,256 baseFrequency: 399.87,100.547391 fieldStrength: 9.391584798346479 numberOfScans: 64 pulseSequence: hmbcgplpndqf spectralWidth: 20.0384636229731,237.905623711432 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00024960000000000043 frequencyOffset: 1999.3500000055064,11160.76040099756 originFrequency: 399.87199935,100.558551760401 pulseStrength90: 16778.523489932886 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 date: 2011-09-23T15:19:33.000Z isFt: true name: janolusimide-B MeOD/4 phc0: -188.3589 phc1: 89.21555 type: NMR Spectrum DECIM: 832 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 39.841567116462834 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z108618/0212 experiment: 1d groupDelay: 67.9839324951172 temperature: 300.1 spectrumSize: 32768 baseFrequency: 100.547391 fieldStrength: 9.389584176387931 numberOfScans: 3200 pulseSequence: zgpg spectralWidth: 239.049402698777 numberOfPoints: 7 relaxationTime: 0.6305881 acquisitionTime: 0.0001248 frequencyOffset: 11159.93999999887 originFrequency: 100.55855094 pulseStrength90: 30570.651343188823 experimentNumber: 4 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2011-09-23T16:52:05.000Z isFt: true name: janolusimide-B MeOD/5 phc0: 174.0742,1.454687 phc1: 18.6,-182.8 type: NMR Spectrum DECIM: 2496 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 4.00769272459462 isComplex: false probeName: 5 mm PABBO BB-1H/D Z-GRD Z108618/0212 experiment: roesy groupDelay: 67.9842376708984 temperature: 300 spectrumSize: 1024,256 baseFrequency: 399.87,399.87 fieldStrength: 9.391584798346479 numberOfScans: 32 pulseSequence: roesyphpp spectralWidth: 20.0384636229731,20.0384636229731 numberOfPoints: 6 relaxationTime: 1 acquisitionTime: 0.00031200000000000054 frequencyOffset: 1999.3500000055064,1999.3500000055064 originFrequency: 399.87199935,399.87199935 pulseStrength90: 16778.523489932886 experimentNumber: 5 acquisitionScheme: TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Info

molecular Image
InChI InChI=1S/C20H35N3O5/c1-10(2)14-16(25)20(6,7)19(28)23(14)18(27)11(3)15(24)12(4)21-17(26)13(5)22(8)9/h10-15,24H,1-9H3,(H,21,26)/t11-,12+,13+,14+,15+/m1/s1
SMILES CC(C)[C@H]1C(=O)C(C)(C)C(=O)N1C(=O)[C@H](C)[C@H](O)[C@H](C)NC(=O)[C@H](C)N(C)C
InChI Key ANARGESUVAEGNN-QTVXIADOSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p88.s740.d3672
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3672
Version
Author Wang J, Prinsep MR, Gordon DP, Page MJ, Copp BR.
Maintainer
Language english
MetadataCreated 2025-02-03T17:03:16.896982
MetadataModified 2025-02-03T17:03:16.896987
MetadataPublished 2025-01-07 20:52:59
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : MeOD

acquisition nucleus : 13C

NMR spectrum by dimensionality : 1

NMR probe : 5 mm PABBO BB-1H/D Z-GRD Z108618/0212

Temperature : 300.1 K

magnetic field strength : 9.389584176387931 Tesla

number of scans : 3200 scans

nuclear magnetic resonance pulse sequence : zgpg

Spectral Width : 239.049402698777

number of data points : 7 points

relaxation time measurement : 0.6305881 seconds

Data-Source Molecule ID Data-Source
132561202 PubChem
J3.515.009I Nikkaji
The data in this table is sourced from UniChem at EBI.