Dataset

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

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.d1058
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1058
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-05-15T09:47:01.207404
MetadataModified 2024-09-23T09:38:24.020418
MetadataPublished 2023-12-21 14:26:13
Field Value
No additional information available for this Dataset.
Data-Source Molecule ID Data-Source
C09654 KEGG Ligand
CHEMBL176045 ChEMBL
12013069 PubChem: Drugs of the Future
29541250 eMolecules
501337 eMolecules
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
SCHEMBL20119 SureChEMBL
73078 PubChem
J130.138A Nikkaji
TETRIN CCDC
MCULE-2548279289 Mcule
50478473 BindingDB
HY-13764 MedChemExpress
DTXSID10178062 EPA CompTox Dashboard
49 ChEBI
VS4W77H3SD FDA SRS
DB14066 DrugBank
CB9855050 ChemicalBook
DTXSID70881383 EPA CompTox Dashboard
MTBLC49 Metabolights
ZINC000028116057 ZINC
25834 Brenda
The data in this table is sourced from UniChem at EBI.