Dataset

Retinestatin_NMR deposit_240210.roesy

This dataset contains NMR spectra obtained for the sample -Retinestatin_NMR deposit_240210 date: 2023/01/08 06:18:53.000 isFt: true name: Retinestatin_800MHz_DMSO type: NMR SPECTRUM isFid: false lastX: -7084.206593355309 title: pdata/1 firstX: 16954.07154619929 nucleus: 1H solvent: DMSO dataClass: XYDATA dimension: 1 isComplex: false experiment: 1d pulseSequence: zg30 numberOfPoints: 131072 acquisitionMode: SIMULTANEOUS originFrequency: 800.194941175224 acquisitionScheme: undefined date: 2023/01/08 11:52:44.000 isFt: true name: Retinestatin_800MHz_DMSO type: NMR SPECTRUM isFid: false lastX: -6020.432669079865 title: pdata/1 firstX: 46062.10593565643 nucleus: 13C solvent: DMSO dataClass: XYDATA dimension: 1 isComplex: false experiment: 1d pulseSequence: zgpg30 numberOfPoints: 65536 acquisitionMode: SIMULTANEOUS originFrequency: 201.228056339064 acquisitionScheme: undefined date: 2023/01/08 11:53:28.000 isFt: true name: Retinestatin_800MHz_DMSO type: nD NMR SPECTRUM isFid: false title: pdata/1 nucleus: 1H,13C solvent: DMSO dataClass: NTUPLES dimension: 2 isComplex: false experiment: hsqc pulseSequence: hsqcedetgpsisp2.3 acquisitionMode: SIMULTANEOUS originFrequency: 201.223026126992,800.193794270567 acquisitionScheme: notPhaseSensitive date: 2023/01/08 12:24:55.000 isFt: true name: Retinestatin_800MHz_DMSO type: nD NMR SPECTRUM isFid: false title: pdata/1 nucleus: 1H,1H solvent: DMSO dataClass: NTUPLES dimension: 2 isComplex: false experiment: cosy pulseSequence: cosygpppqf acquisitionMode: SIMULTANEOUS originFrequency: 800.193794270567,800.193794270567 acquisitionScheme: notPhaseSensitive date: 2020/03/20 19:41:52.000 isFt: true name: Retinestatin_800MHz_DMSO type: nD NMR SPECTRUM isFid: false title: INS02.532 nucleus: 1H,13C solvent: DMSO dataClass: NTUPLES dimension: 2 isComplex: false experiment: hmbc pulseSequence: hmbcgplpndqf acquisitionMode: SIMULTANEOUS originFrequency: 201.20803833007812,800.1900024414062 acquisitionScheme: notPhaseSensitive date: 2021/01/18 18:09:22.000 isFt: true name: Retinestatin_800MHz_DMSO type: nD NMR SPECTRUM isFid: false title: pdata/1 nucleus: 1H,1H solvent: DMSO dataClass: NTUPLES dimension: 2 isComplex: false experiment: roesy pulseSequence: roesyetgp.2 acquisitionMode: SIMULTANEOUS originFrequency: 800.19000643,800.19000643 acquisitionScheme: notPhaseSensitive date: 2021/03/11 17:09:42.000 isFt: true name: Retinestatin_800MHz_MEOD type: NMR SPECTRUM isFid: false lastX: -7101.500194791659 title: pdata/1 firstX: 16936.86964421644 nucleus: 1H solvent: MeOD dataClass: XYDATA dimension: 1 isComplex: false experiment: 1d pulseSequence: zg30 numberOfPoints: 262144 acquisitionMode: SIMULTANEOUS originFrequency: 800.194941173405 acquisitionScheme: undefined date: 2021/01/19 08:58:01.000 isFt: true name: Retinestatin_800MHz_MEOD type: NMR SPECTRUM isFid: false lastX: -5639.544005389359 title: pdata/1 firstX: 46442.99459934694 nucleus: 13C solvent: MeOD dataClass: XYDATA dimension: 1 isComplex: false experiment: 1d pulseSequence: zgpg30 numberOfPoints: 65536 acquisitionMode: SIMULTANEOUS originFrequency: 201.228056340768 acquisitionScheme: undefined date: 2021/01/22 10:18:37.000 isFt: true name: Retinestatin_800MHz_MEOD type: nD NMR SPECTRUM isFid: false title: pdata/1 nucleus: 1H,1H solvent: MeOD dataClass: NTUPLES dimension: 2 isComplex: false experiment: cosy pulseSequence: cosygpppqf acquisitionMode: SIMULTANEOUS originFrequency: 800.193902500312,800.193902500312 acquisitionScheme: notPhaseSensitive date: 2021/01/16 04:35:39.000 isFt: true name: Retinestatin_800MHz_MEOD type: nD NMR SPECTRUM isFid: false title: pdata/1 nucleus: 1H,13C solvent: MeOD dataClass: NTUPLES dimension: 2 isComplex: false experiment: hsqc pulseSequence: hsqcedetgp acquisitionMode: SIMULTANEOUS originFrequency: 125.771572351612,500.132498759754 acquisitionScheme: notPhaseSensitive date: 2021/01/16 12:11:20.000 isFt: true name: Retinestatin_800MHz_MEOD type: nD NMR SPECTRUM isFid: false title: pdata/1 nucleus: 1H,13C solvent: MeOH dataClass: NTUPLES dimension: 2 isComplex: false experiment: hmbc pulseSequence: hmbcgplpndqf acquisitionMode: SIMULTANEOUS originFrequency: 125.771572348306,500.132498760133 acquisitionScheme: notPhaseSensitive date: 2021/03/11 17:40:42.000 isFt: true name: Retinestatin_800MHz_MEOD type: nD NMR SPECTRUM isFid: false title: pdata/1 nucleus: 1H,1H solvent: MeOD dataClass: NTUPLES dimension: 2 isComplex: false experiment: roesy pulseSequence: roesyetgp.2 acquisitionMode: SIMULTANEOUS originFrequency: 800.194160989172,800.194160989172 acquisitionScheme: notPhaseSensitive

Chemical Information

molecular Image
InChI InChI=1S/C25H40O12/c1-3-4-5-6-7-8-9-10-14(26)12-25(35)23(33)21(32)19(30)16(37-25)11-15(27)18(29)20(31)22-17(28)13(2)24(34)36-22/h5-10,13-23,26-33,35H,3-4,11-12H2,1-2H3/b6-5+,8-7+,10-9+/t13-,14+,15-,16+,17-,18+,19+,20-,21-,22-,23-,25-/m0/s1
SMILES CCC/C=C/C=C/C=C/[C@@H](O)C[C@]1(O)O[C@H](C[C@H](O)[C@@H](O)[C@H](O)[C@H]2OC(=O)[C@@H](C)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChI Key MRCPQBDIQZUMSK-SZPBRFHXSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p59.s391.d2008
License URL
Source https://nmrxiv.org/D2008
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-10 12:56:54
Related Molecule
  • (3S,4S,5S)-4-hydroxy-3-methyl-5-[(1S,2R,3S)-1,2,3-trihydroxy-4-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2S,3E,5E,7E)-2-hydroxyundeca-3,5,7-trienyl]oxan-2-yl]butyl]oxolan-2-one
    • Field Value
    Measurement Technique rotating frame Overhauser effect spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : roesyetgp.2

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    CHEMBL5425045 ChEMBL
    The data in this table is sourced from UniChem at EBI.