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

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s213.d1134
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1134
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:01:17.646560
MetadataModified 2024-09-23T09:36:59.788213
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CDCl3

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

NMR spectrum by dimensionality : 2

NMR probe : Z75004_0010 (CP DCH 600S3 C/H-D-05 Z)

Temperature : 289.6006 K

magnetic field strength : 14.09548007284277 Tesla

number of scans : 6 scans

nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

Spectral Width : [17.0024245648835, 219.400610949522]

number of data points : [2048, 256] points

relaxation time measurement : 1 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.