Dataset

Taxol 400/600 MHz in DMSOd6 NMR data.1d

NMR data of taxol in DMSOd6. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400/600 MHz (Jeol 400 MHz spectrometer with Royal Probe/Bruker 600MHz spectrometer with CryoProbe (CP DCH 600S3 C/H-D-05 Z)) (2019-10-06)

https://doi.org/10.7910/DVN/5CBW8S, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
SMILES	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C1C2(C)C
InChI Key	RCINICONZNJXQF-MZXODVADSA-N
Molecular Formula	C47H51NO14
Exact Mass	853.900 g/mol

Data and Resources

Taxol 400/600 MHz in DMSOd6 NMR data.1dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s224.d1278
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1278
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:29:30.385066
MetadataModified	2024-09-23T09:27:40.393728
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : zgig Spectral Width : number of data points : 65536 points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
8756	Brenda
HMDB0015360	Human Metabolome Database
paclitaxel	DailyMed
CB3273425	ChemicalBook
MTBLC45863	Metabolights
16457	Brenda
3120	Brenda
69683	Brenda
ZINC000096006020	ZINC
45863	Rhea
50001839	BindingDB
2044	DrugCentral
230124	Brenda
PACLITAXEL	DailyMed
PACLITAXEL PROTEIN-BOUND	rxnorm
ABRAXANE	rxnorm
PACLITAXEL	rxnorm
HY-B0015	MedChemExpress
TAXOL	clinicaltrials
ONXOL	clinicaltrials
NSC-125973	clinicaltrials
GENEXOL	clinicaltrials
PAXENE	clinicaltrials
PACLITAXEL	clinicaltrials
DTXSID9023413	EPA CompTox Dashboard
230123	Brenda
2770	Guide to Pharmacology
J17.834I	Nikkaji
ARISOK	CCDC
36314	PubChem
SCHEMBL3976	SureChEMBL
45863	ChEBI
60021370	NMRShiftDB
PD004086	ProbesDrugs
MBT-0206	clinicaltrials
NK-105	clinicaltrials
DHP-107	clinicaltrials
14767269	PubChem: Thomson Pharma
LSM-6346	LINCS
taxol	Recon
33069-62-4	ACToR
14840887	PubChem: Thomson Pharma
PA450761	PharmGKB
P88XT4IS4D	FDA SRS
36754358	eMolecules
506301	eMolecules
29541201	eMolecules
12013494	PubChem: Drugs of the Future
CHEMBL428647	ChEMBL
TA1	PDBe
DB01229	DrugBank
The data in this table is sourced from UniChem at EBI.