Dataset

(+)-Tetrandrine 400/600 MHz in DMSOd6 NMR data.hsqc

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 Info

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.d1053
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1053
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:58:17.177576
MetadataModified 2024-09-23T09:36:43.880237
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : DMSO-D6

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

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