Dataset

janolusimide-B CDCl3.hmbc

This dataset contains NMR spectra obtained for the sample -janolusimide-B CDCl3 date: 2014-05-25T23:08:59.000Z isFt: true name: janolusimide-B CDCl3/1 phc0: 68.06424 phc1: 14.65017 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.5554083716150472 isComplex: true probeName: 5 mm PABBO BB/19F-1H/D Z-GRD Z119470/0144 experiment: 1d groupDelay: 67.9862518310547 temperature: 300.0069 spectrumSize: 16384 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 28 pulseSequence: zg30 spectralWidth: 19.9947013781417 numberOfPoints: 37 relaxationTime: 0.1 acquisitionTime: 0.0017999999999999984 frequencyOffset: 2500.6500000017695 originFrequency: 500.13250065 pulseStrength90: 25000 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2011-09-13T06:40:27.000Z isFt: true name: janolusimide-B CDCl3/2 phc0: -157.0652 phc1: 41.6 type: NMR Spectrum DECIM: 8 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.1 DSPFVS: 12 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 11.347402977300144 isComplex: true probeName: 5 mm QNP 1H/13C/31P/19F Z-GRD Z8352/0117 experiment: 1d groupDelay: -1 temperature: 300.16 spectrumSize: 32768 baseFrequency: 75.467719 fieldStrength: 7.047527470409361 numberOfScans: 2000 pulseSequence: zgpg spectralWidth: 238.295462523303 numberOfPoints: 22 relaxationTime: 0.1759317 acquisitionTime: 0.0005837999999999986 frequencyOffset: 8378.28000000229 originFrequency: 75.47609728 pulseStrength90: 43689.32208502221 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2011-09-13T07:29:47.000Z isFt: true name: janolusimide-B CDCl3/3 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 24 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.1 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.2194729917262332 isComplex: false probeName: 5 mm QNP 1H/13C/31P/19F Z-GRD Z8352/0117 experiment: cosy groupDelay: -1 temperature: 300.16 spectrumSize: 1024,256 baseFrequency: 300.13,300.13 fieldStrength: 7.049031799154046 numberOfScans: 4 pulseSequence: cosygpppqf spectralWidth: 19.9752569255361,19.927469229542 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0007506 frequencyOffset: 1500.6500000254164,1500.6500000254164 originFrequency: 300.13150065,300.13150065 pulseStrength90: 27027.027027027027 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 isFt: true name: janolusimide-B CDCl3/4 phc0: 389.8035,0 phc1: -29.2,0 type: NMR Spectrum DECIM: 24,1 aqMod: 3,0 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.1 DSPFVS: 12,0 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.4969071156920126 isComplex: false probeName: 5 mm QNP 1H/13C/31P/19F Z-GRD Z8352/0117, experiment: hsqc groupDelay: -1,-1 temperature: 300.16,300 spectrumSize: 1024,256 baseFrequency: 300.13,75.467719 fieldStrength: 7.049031799154046 numberOfScans: 8,1 pulseSequence: hsqcetgpsi,zg30 spectralWidth: 19.9752569255361,238.295462523302 numberOfPoints: 9 relaxationTime: 1 acquisitionTime: 0.0006672000000000001 frequencyOffset: 1500.6500000254164,8378.28000000229 originFrequency: 300.13150065,75.47609728 pulseStrength90: 27027.027027027027 experimentNumber: 4 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 isFt: true name: janolusimide-B CDCl3/5 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 24,1 aqMod: 3,0 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.1 DSPFVS: 12,0 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.99752569255361 isComplex: false probeName: 5 mm QNP 1H/13C/31P/19F Z-GRD Z8352/0117, experiment: hmbc groupDelay: -1,-1 temperature: 300.16,300 spectrumSize: 1024,256 baseFrequency: 300.13,75.467719 fieldStrength: 7.049031799154046 numberOfScans: 16,1 pulseSequence: hmbcgplpndqf,zg30 spectralWidth: 19.9752569255361,238.295462523302 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.000834 frequencyOffset: 1500.6500000254164,8378.28000000229 originFrequency: 300.13150065,75.47609728 pulseStrength90: 27027.027027027027 experimentNumber: 5 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 isFt: true name: janolusimide-B CDCl3/6 phc0: 183.6389,92.73125 phc1: -1,-185.6 type: NMR Spectrum DECIM: 24,1 aqMod: 3,0 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 2.1 DSPFVS: 12,0 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.4969071156920126 isComplex: false probeName: 5 mm QNP 1H/13C/31P/19F Z-GRD Z8352/0117, experiment: noesy groupDelay: -1,-1 temperature: 300.16,300 spectrumSize: 1024,256 baseFrequency: 300.13,300.13 fieldStrength: 7.049031799154046 numberOfScans: 8,1 pulseSequence: noesygpphpp.rak,zg30 spectralWidth: 19.9752569255361,19.927469229542 numberOfPoints: 9 relaxationTime: 1 acquisitionTime: 0.0006672000000000001 frequencyOffset: 1500.6500000254164,1500.6500000254164 originFrequency: 300.13150065,300.13150065 pulseStrength90: 27027.027027027027 experimentNumber: 6 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.s739.d3667
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3667
Version
Author Wang J, Prinsep MR, Gordon DP, Page MJ, Copp BR.
Maintainer
Language english
MetadataCreated 2025-02-03T17:03:21.985215
MetadataModified 2025-02-03T17:03:21.985221
MetadataPublished 2025-01-07 20:52:59
Related Molecule
  • (2S)-2-(dimethylamino)-N-[(2S,3S,4R)-5-[(5S)-3,3-dimethyl-2,4-dioxo-5-propan-2-ylpyrrolidin-1-yl]-3-hydroxy-4-methyl-5-oxopentan-2-yl]propanamide
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm QNP 1H/13C/31P/19F Z-GRD Z8352/0117 , None

    Temperature : [300.16, 300] K

    irradiation frequency : 300.13 MHz , 75.467719 MHz

    magnetic field strength : 7.049031799154046 Tesla

    number of scans : [16, 1] scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf , zg30

    Spectral Width : 19.9752569255361 , 238.295462523302

    number of data points : 11 points

    relaxation time measurement : 1 seconds

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