Dataset

Ohauamine A CDCl3.hmbc

This dataset contains NMR spectra obtained for the sample -Ohauamine A CDCl3 date: 2023-06-05T22:32:54.000Z isFt: true name: Ohauamine A CDCl3/1 phc0: 12.52787 phc1: 34.24236 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.396711341884834 isComplex: true probeName: Z44896_0057 (CP TCI 600S3 H-C/N-D-05 Z) experiment: 1d groupDelay: 68 temperature: 293.0006 spectrumSize: 16384 baseFrequency: 600.17 fieldStrength: 14.095949804745555 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8355670942417 numberOfPoints: 51 relaxationTime: 0.1 acquisitionTime: 0.002100000000000002 frequencyOffset: 2500.6500000017695 originFrequency: 600.17250065 pulseStrength90: 38284.83920367534 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-06-05T23:01:02.000Z isFt: true name: Ohauamine A CDCl3/2 phc0: -96.96461,0 phc1: -1,0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.8336500803938853 isComplex: false probeName: Z44896_0057 (CP TCI 600S3 H-C/N-D-05 Z) experiment: cosy groupDelay: 68 temperature: 293.0004 spectrumSize: 1024,256 baseFrequency: 600.17,600.17 fieldStrength: 14.095949804745555 numberOfScans: 2 pulseSequence: cosygpppqf spectralWidth: 19.8355505627572,20 numberOfPoints: 8 relaxationTime: 1.4 acquisitionTime: 0.00029400000000000026 frequencyOffset: 3000.850000034916,3000.850000034916 originFrequency: 600.17300085,600.17300085 pulseStrength90: 38284.83920367534 experimentNumber: 2 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 date: 2023-06-05T23:40:58.000Z isFt: true name: Ohauamine A CDCl3/3 phc0: 125.1609,5.813249 phc1: 1.990948,0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.8032318693415634 isComplex: false probeName: Z44896_0057 (CP TCI 600S3 H-C/N-D-05 Z) experiment: hsqc groupDelay: 68 temperature: 292.9994 spectrumSize: 1024,256 baseFrequency: 600.17,150.912866534 fieldStrength: 14.095949804745555 numberOfScans: 8 pulseSequence: hsqcedetgpsisp.2 spectralWidth: 19.8355505627572,168 numberOfPoints: 12 relaxationTime: 1 acquisitionTime: 0.00046200000000000044 frequencyOffset: 3000.850000034916,11469.377892012744 originFrequency: 600.17300085,150.924335911892 pulseStrength90: 38284.83920367534 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2023-06-06T01:49:47.000Z isFt: true name: Ohauamine A CDCl3/4 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.8032318693415634 isComplex: false probeName: Z44896_0057 (CP TCI 600S3 H-C/N-D-05 Z) experiment: hmbc groupDelay: 68 temperature: 293.0013 spectrumSize: 1024,256 baseFrequency: 600.17,150.912866534 fieldStrength: 14.095949804745555 numberOfScans: 25 pulseSequence: hmbcgplpndqf spectralWidth: 19.8355505627572,198 numberOfPoints: 12 relaxationTime: 1 acquisitionTime: 0.00046200000000000044 frequencyOffset: 3000.850000034916,13733.070897018251 originFrequency: 600.17300085,150.926599604897 pulseStrength90: 38284.83920367534 experimentNumber: 4 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 date: 2023-06-06T03:49:23.000Z isFt: true name: Ohauamine A CDCl3/5 phc0: 179.643,179.9487 phc1: -139.3747,0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,15N reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.8032318693415634 isComplex: false probeName: Z44896_0057 (CP TCI 600S3 H-C/N-D-05 Z) experiment: hsqc groupDelay: 68 temperature: 292.9988 spectrumSize: 1024,128 baseFrequency: 600.17,60.81469795 fieldStrength: 14.095949804745555 numberOfScans: 50 pulseSequence: hsqcetgpsi spectralWidth: 19.8355505627572,100 numberOfPoints: 12 relaxationTime: 1 acquisitionTime: 0.00046200000000000044 frequencyOffset: 3000.850000034916,6081.469799994466 originFrequency: 600.17300085,60.8207794198 pulseStrength90: 38284.83920367534 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2023-06-06T06:37:16.000Z isFt: true name: Ohauamine A CDCl3/6 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,15N reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.3223700375171465 isComplex: false probeName: Z44896_0057 (CP TCI 600S3 H-C/N-D-05 Z) experiment: hmbc groupDelay: 68 temperature: 293.0007 spectrumSize: 1024,128 baseFrequency: 600.17,60.81469795 fieldStrength: 14.095949804745555 numberOfScans: 64 pulseSequence: hmbcgpndqf spectralWidth: 19.8355505627572,150 numberOfPoints: 16 relaxationTime: 1 acquisitionTime: 0.0006300000000000006 frequencyOffset: 3000.850000034916,4561.102349995849 originFrequency: 600.17300085,60.81925905235 pulseStrength90: 38284.83920367534 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 date: 2023-06-06T12:37:41.000Z isFt: true name: Ohauamine A CDCl3/7 phc0: -126.3684,1.763462 phc1: -26.57349,0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.9671101125514396 isComplex: false probeName: Z44896_0057 (CP TCI 600S3 H-C/N-D-05 Z) experiment: null groupDelay: 68 temperature: 293.0001 spectrumSize: 1024,256 baseFrequency: 600.17,150.912866534 fieldStrength: 14.095949804745555 numberOfScans: 40 pulseSequence: hsqmbclr.ms spectralWidth: 19.8355505627572,198 numberOfPoints: 6 relaxationTime: 1.5 acquisitionTime: 0.0002100000000000002 frequencyOffset: 3000.850000034916,13733.070897018251 originFrequency: 600.17300085,150.926599604897 pulseStrength90: 38284.83920367534 experimentNumber: 7 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2023-06-06T13:01:30.000Z isFt: true name: Ohauamine A CDCl3/8 phc0: 12.20409 phc1: 203.083 type: NMR Spectrum DECIM: 560 aqMod: 3 isFid: false tdOff: -16 title: Parameter file, TopSpin 4.1.4 DSPFVS: -1 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 7.887770669160533 isComplex: true probeName: Z44896_0057 (CP TCI 600S3 H-C/N-D-05 Z) experiment: 1d groupDelay: 68 temperature: 293.0008 spectrumSize: 32768 baseFrequency: 150.912866534 fieldStrength: 14.092947112083596 numberOfScans: 800 pulseSequence: zg0pg spectralWidth: 236.633120074816 numberOfPoints: 31 relaxationTime: 0.6305881 acquisitionTime: 0.00041999999999999964 frequencyOffset: 13959.360000001197 originFrequency: 150.926825894 pulseStrength90: 16853.311473464797 experimentNumber: 8 linearPredictionBin: 16384 lpNumberOfCoefficients: 8192 windowMultiplicationMode: 1 date: 2023-01-21T14:34:07.000Z isFt: true name: Ohauamine A CDCl3/9 phc0: 125.7031,271.5429 phc1: 36.8,-184.6 type: NMR Spectrum DECIM: 3584 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.7443338005441376 isComplex: false probeName: 5 mm PABBO BB-1H/D Z-GRD Z108618/0212 experiment: noesy groupDelay: 67.9842834472656 temperature: 297.1 spectrumSize: 1024,256 baseFrequency: 399.89,399.89 fieldStrength: 9.392054530249265 numberOfScans: 12 pulseSequence: noesygpphpp.rak spectralWidth: 13.9546704043531,13.9462766123889 numberOfPoints: 9 relaxationTime: 1 acquisitionTime: 0.0007168000000000018 frequencyOffset: 1719.4859980236288,1719.4859980236288 originFrequency: 399.891719485998,399.891719485998 pulseStrength90: 18939.39393939394 experimentNumber: 9 acquisitionScheme: TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Info

molecular Image
InChI InChI=1S/C12H17N3O4/c1-6(2)4-12-10(18)19-5-7-8(16)13-11(3,15(7)12)9(17)14-12/h6-7H,4-5H2,1-3H3,(H,13,16)(H,14,17)/t7-,11+,12+/m0/s1
SMILES CC(C)C[C@]12NC(=O)[C@]3(C)NC(=O)[C@H](COC1=O)N32
InChI Key CCZTUCNMFPMPRB-UPZJHPNMSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p87.s734.d3633
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3633
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T17:00:03.082135
MetadataModified 2025-02-03T17:00:03.082141
MetadataPublished 2024-12-19 01:06:40
Related Molecule
  • nfdi4chem-mol1889 (Unknown Molecule)
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 15N

    NMR spectrum by dimensionality : 2

    NMR probe : Z44896_0057 (CP TCI 600S3 H-C/N-D-05 Z)

    Temperature : 293.0007 K

    irradiation frequency : 600.17 MHz , 60.81469795 MHz

    magnetic field strength : 14.095949804745555 Tesla

    number of scans : 64 scans

    nuclear magnetic resonance pulse sequence : hmbcgpndqf

    Spectral Width : 19.8355505627572 , 150

    number of data points : 16 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.