Dataset

(+)-Tetrandrine 400/600 MHz in DMSOd6 NMR data[Tetrandrine_3090ug200uL_DMSOd6_HSQC_400MHz_Jeol.jdf]

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.d1056
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1056
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 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
    LSM-6539 LINCS
    29EX23D5AJ FDA SRS
    PD001239 ProbesDrugs
    60063482 NMRShiftDB
    23495-89-8 ACToR
    14814177 PubChem: Thomson Pharma
    Tetrandrine-Fanchinine Selleck
    518-34-3 ACToR
    29541250 eMolecules
    501337 eMolecules
    DTXSID70881383 EPA CompTox Dashboard
    CB9855050 ChemicalBook
    MTBLC49 Metabolights
    25834 Brenda
    DB14066 DrugBank
    SCHEMBL20119 SureChEMBL
    73078 PubChem
    MCULE-2548279289 Mcule
    VS4W77H3SD FDA SRS
    50478473 BindingDB
    TETRIN CCDC
    J130.138A Nikkaji
    HY-13764 MedChemExpress
    DTXSID10178062 EPA CompTox Dashboard
    49 ChEBI
    ZINC000028116057 ZINC
    C09654 KEGG Ligand
    CHEMBL176045 ChEMBL
    12013069 PubChem: Drugs of the Future
    The data in this table is sourced from UniChem at EBI.