Dataset

Taxol 400/600 MHz in DMSOd6 NMR data[Taxol_2960ug200uL_DMSOd6_HSQC_400MHz_JDX.jdx]

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.d1269
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1269
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
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 heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['13C', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : hsqc_dec_en.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    DB01229 drugbank
    TA1 rcsb_pdb
    CHEMBL428647 chembl
    3976 surechembl
    36314 pubchem
    P88XT4IS4D fdasrs
    CHEBI:45863 rhea
    PD004086 probes_and_drugs
    ARISOK CCDC
    16457 brenda
    230123 brenda
    230124 brenda
    266236 brenda
    266237 brenda
    3120 brenda
    69683 brenda
    8756 brenda
    HMDB0015360 hmdb
    Molport-001-742-627 molport
    2044 drugcentral
    50001839 bindingdb
    The data in this table is sourced from UniChem at EBI.