Dataset

Gossypol 600 MHz CDCl3 DMSOd6 NMR data.hsqc

NMR data of gossypol in DMSOd6 and CDCl3. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 600MHz (Bruker 600MHz spectrometer with CryoProbe (CP DCH 600S3 C/H-D-05 Z) (2019-10-06)

https://doi.org/10.7910/DVN/5F7II0, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
SMILES	CC1=CC2=C(C(O)=C1C1=C(O)C3=C(C=C1C)C(C(C)C)=C(O)C(O)=C3C=O)C(C=O)=C(O)C(O)=C2C(C)C
InChI Key	QBKSWRVVCFFDOT-UHFFFAOYSA-N
Molecular Formula	C30H30O8
Exact Mass	518.600 g/mol

Data and Resources

Gossypol 600 MHz CDCl3 DMSOd6 NMR data.hsqcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s213.d1138
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1138
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T17:01:23.113030
MetadataModified	2024-09-23T09:37:00.092368
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3 Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
C07667	KEGG Ligand
CHEMBL51483	ChEMBL
12013187	PubChem: Drugs of the Future
DTXSID5023110	EPA CompTox Dashboard
1328	DrugCentral
LMPR0103330002	LipidMaps
46555	BindingDB
23223	BindingDB
224658	Brenda
GOSSYPOL	clinicaltrials
HY-13407	MedChemExpress
1825	Brenda
KAV15B369O	FDA SRS
4204	Guide to Pharmacology
J21.393D	Nikkaji
J126.059F	Nikkaji
J2.536.109A	Nikkaji
BEMLOU	CCDC
14811578	PubChem: Thomson Pharma
60059370	NMRShiftDB
GO3	PDBe
PD000766	ProbesDrugs
DB17379	DrugBank
259761	Brenda
LSM-6229	LINCS
12542-36-8	ACToR
20300-26-9	ACToR
90141-22-3	ACToR
303-45-7	ACToR
SCHEMBL3939	SureChEMBL
3503	PubChem
6332	Brenda
6331	Brenda
XNA7DR63CQ	FDA SRS
8DY2X8LXW4	FDA SRS
CB2770457	ChemicalBook
226489	Brenda
222906	Brenda
40112-23-0	ACToR
Gossypol	Selleck
J2.536.108C	Nikkaji
ZINC000003775575	ZINC
26565	Brenda
194493	Brenda
DB13044	DrugBank
HMDB0040723	Human Metabolome Database
MCULE-2539927675	Mcule
538892	eMolecules
The data in this table is sourced from UniChem at EBI.