Dataset

(+)-Tetrandrine 400/600 MHz in DMSOd6 NMR data[Tetrandrine_3090ug200uL_DMSOd6_COSY_400MHz_JDX.jdx]

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

https://doi.org/10.7910/DVN/SAC0TQ, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
SMILES COC1=C2C=C(C=C1)C[C@H]1C3=C(OC4=C(OC)C=C5CCN(C)[C@@H](CC6=CC=C(C=C6)O2)C5=C4)C(OC)=C(OC)C=C3CCN1C
InChI Key WVTKBKWTSCPRNU-KYJUHHDHSA-N
Molecular Formula C38H42N2O6
Exact Mass 622.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s207.d1055
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1055
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,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
    • 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
    DB14066 drugbank
    CHEBI:49 chebi
    CHEMBL176045 chembl
    20119 surechembl
    29376018 surechembl
    30208277 surechembl
    30581217 surechembl
    73078 pubchem
    29EX23D5AJ fdasrs
    VS4W77H3SD fdasrs
    PD001239 probes_and_drugs
    TETRIN CCDC
    190283 brenda
    25834 brenda
    51167081 bindingdb
    51167084 bindingdb
    51555920 bindingdb
    51555924 bindingdb
    874435 bindingdb
    Molport-000-763-034 molport
    The data in this table is sourced from UniChem at EBI.