Dataset

MC-LAznle[TN001001LS_1hE6-1-1.jdf]

This dataset contains NMR spectra obtained for the sample MC-LAznle date: {"year":2024,"month":8,"day":0} isFt: false name: TN001001LS_1hE6-1-1.jdf type: NMR SPECTRUM isFid: true title: title: TN001001LS / comment: 001LS single_pulse / author:datum / site: author: datum nucleus: 1H solvent: DMSO-D6 metadata: [object Object] dimension: 1 isComplex: true probeName: 3448 experiment: 1d sampleName: TN001001LS temperature: 298.15 baseFrequency: 600.1878601986348 digitalFilter: 19.65565013885498 fieldStrength: 14.09636928 numberOfScans: 32 pulseSequence: proton.jxp spectralWidth: 18.797249325094484 numberOfPoints: 32768 relaxationTime: 5 acquisitionMode: 0 acquisitionTime: 2.9045555199999997 frequencyOffset: 3000.9393009931737 originFrequency: 600.17230460376 pulseStrength90: 24752.47524752475 spectralWidthClipped: 15037409.712245414

Chemical Information

molecular Image
InChI InChI=1S/C49H72N10O12/c1-27(2)24-38-47(66)57-41(49(69)70)31(6)43(62)54-36(18-14-15-23-51-58-50)46(65)53-35(20-19-28(3)25-29(4)39(71-10)26-34-16-12-11-13-17-34)30(5)42(61)55-37(48(67)68)21-22-40(60)59(9)33(8)45(64)52-32(7)44(63)56-38/h11-13,16-17,19-20,25,27,29-32,35-39,41H,8,14-15,18,21-24,26H2,1-7,9-10H3,(H,52,64)(H,53,65)(H,54,62)(H,55,61)(H,56,63)(H,57,66)(H,67,68)(H,69,70)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1
SMILES C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChI Key NTJQDLQUSHXRAW-AFQNMZSJSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p81.s703.d3459
License URL
Source https://nmrxiv.org/D3459
Version
Author
Maintainer
Language english
MetadataPublished 2024-09-12T07:16:12.000000Z
Related Molecule
  • nfdi4chem-mol7354 (Unknown Molecule)
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : 3448

    Temperature : 298.15 K

    magnetic field strength : 14.09636928 Tesla

    number of scans : 32 scans

    nuclear magnetic resonance pulse sequence : proton.jxp

    Spectral Width : 18.797249325094484

    number of data points : 32768 points

    relaxation time measurement : 5 seconds

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