Dataset

Taxol 400/600 MHz in DMSOd6 NMR data.cosy

NMR data of taxol in DMSOd6. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400/600 MHz (Jeol 400 MHz spectrometer with Royal Probe/Bruker 600MHz spectrometer with CryoProbe (CP DCH 600S3 C/H-D-05 Z)) (2019-10-06)

https://doi.org/10.7910/DVN/5CBW8S, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
SMILES CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C1C2(C)C
InChI Key RCINICONZNJXQF-MZXODVADSA-N
Molecular Formula C47H51NO14
Exact Mass 853.900 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s224.d1271
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1271
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    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 : cosy_pfg.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    45863 ChEBI
    36314 PubChem
    SCHEMBL3976 SureChEMBL
    paclitaxel DailyMed
    CB3273425 ChemicalBook
    45863 Rhea
    8756 Brenda
    HMDB0015360 Human Metabolome Database
    69683 Brenda
    16457 Brenda
    3120 Brenda
    MTBLC45863 Metabolights
    ZINC000096006020 ZINC
    36754358 eMolecules
    506301 eMolecules
    29541201 eMolecules
    60021370 NMRShiftDB
    PD004086 ProbesDrugs
    MBT-0206 clinicaltrials
    NK-105 clinicaltrials
    DHP-107 clinicaltrials
    14767269 PubChem: Thomson Pharma
    LSM-6346 LINCS
    taxol Recon
    33069-62-4 ACToR
    14840887 PubChem: Thomson Pharma
    PA450761 PharmGKB
    P88XT4IS4D FDA SRS
    PACLITAXEL clinicaltrials
    TAXOL clinicaltrials
    ONXOL clinicaltrials
    NSC-125973 clinicaltrials
    GENEXOL clinicaltrials
    DTXSID9023413 EPA CompTox Dashboard
    2044 DrugCentral
    2770 Guide to Pharmacology
    J17.834I Nikkaji
    ARISOK CCDC
    50001839 BindingDB
    PACLITAXEL DailyMed
    PACLITAXEL PROTEIN-BOUND rxnorm
    ABRAXANE rxnorm
    PACLITAXEL rxnorm
    230123 Brenda
    230124 Brenda
    PAXENE clinicaltrials
    HY-B0015 MedChemExpress
    CHEMBL428647 ChEMBL
    12013494 PubChem: Drugs of the Future
    TA1 PDBe
    DB01229 DrugBank
    The data in this table is sourced from UniChem at EBI.