Dataset

Ursolic Acid 400MHz DMSOd6 NMR data.2d

NMR data for Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Attributed 13C spectrum (2018-03-23)

https://doi.org/10.7910/DVN/RXF88X, Harvard Dataverse, V1

Chemical Info

molecular Image
InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22?,23+,24?,27+,28-,29-,30+/m1/s1
SMILES C[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CCC4[C@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]43C)C2[C@@H]1C
InChI Key WCGUUGGRBIKTOS-POPPTPIPSA-N
Molecular Formula C30H48O3
Exact Mass 456.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s205.d1030
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1030
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:57:32.293835
MetadataModified 2024-09-23T09:36:37.945363
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
CHEMBL3039159 ChEMBL
3001199 PubChem
PD000434 ProbesDrugs
5851745 eMolecules
85748535 PubChem: Thomson Pharma
SCHEMBL9883367 SureChEMBL
LSM-22617 LINCS
MolPort-001-740-468 MolPort
The data in this table is sourced from UniChem at EBI.