Dataset

Taxol 400/600 MHz in DMSOd6 NMR data.2d

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

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s224.d1274
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1274
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T15:29:02.242931
MetadataModified 2024-09-23T09:27:36.878802
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
50001839 BindingDB
ARISOK CCDC
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
2044 DrugCentral
SCHEMBL3976 SureChEMBL
2770 Guide to Pharmacology
J17.834I Nikkaji
230123 Brenda
12013494 PubChem: Drugs of the Future
CHEMBL428647 ChEMBL
TA1 PDBe
DB01229 DrugBank
3120 Brenda
16457 Brenda
HMDB0015360 Human Metabolome Database
8756 Brenda
MTBLC45863 Metabolights
ZINC000096006020 ZINC
45863 Rhea
CB3273425 ChemicalBook
paclitaxel DailyMed
69683 Brenda
60021370 NMRShiftDB
14767269 PubChem: Thomson Pharma
PA450761 PharmGKB
14840887 PubChem: Thomson Pharma
33069-62-4 ACToR
taxol Recon
LSM-6346 LINCS
P88XT4IS4D FDA SRS
NK-105 clinicaltrials
PD004086 ProbesDrugs
DHP-107 clinicaltrials
MBT-0206 clinicaltrials
36754358 eMolecules
506301 eMolecules
29541201 eMolecules
36314 PubChem
45863 ChEBI
The data in this table is sourced from UniChem at EBI.