Dataset

Taxol 400/600 MHz in DMSOd6 NMR data[Taxol_2960ug200uL_DMSOd6_HSQC_400MHz_Jeol.jdf]

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.d1267
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1267
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 2d
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqc_dec_en.jxp

    Spectral Width : [13.761894815973884, 170.1050644511075]

    number of data points : 4096 points

    relaxation time measurement : 1.5 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
    339317 bindingdb
    397496 bindingdb
    408603 bindingdb
    408623 bindingdb
    408641 bindingdb
    408661 bindingdb
    408680 bindingdb
    50110012 bindingdb
    50110025 bindingdb
    50110038 bindingdb
    50110051 bindingdb
    50313906 bindingdb
    50313908 bindingdb
    50313914 bindingdb
    50313916 bindingdb
    50499657 bindingdb
    50678044 bindingdb
    50739204 bindingdb
    50739666 bindingdb
    50774830 bindingdb
    50775437 bindingdb
    50777170 bindingdb
    50777355 bindingdb
    51000885 bindingdb
    51001075 bindingdb
    51026567 bindingdb
    51026568 bindingdb
    51026583 bindingdb
    51026626 bindingdb
    51026629 bindingdb
    51048815 bindingdb
    51066057 bindingdb
    51170749 bindingdb
    51180925 bindingdb
    51198809 bindingdb
    51198812 bindingdb
    51284528 bindingdb
    51284546 bindingdb
    51284617 bindingdb
    51284677 bindingdb
    51284727 bindingdb
    51366396 bindingdb
    Molport-001-742-627 molport
    2044 drugcentral
    The data in this table is sourced from UniChem at EBI.