Dataset

(+)-Tetrandrine 400/600 MHz in DMSOd6 NMR data.2d

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

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

(+)-Tetrandrine 400/600 MHz in DMSOd6 NMR data.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s207.d1050
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1050
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:58:09.049872
MetadataModified	2024-09-23T09:36:44.442606
MetadataPublished	2023-12-21 14:26:13

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 : hmbc_pfg.jxp Spectral Width : [13.761894815973884, 250.19477286470737] number of data points : 4096 points relaxation time measurement : 1.5 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.