Dataset

Classics_BetulinicAcid.c13

This dataset contains NMR spectra obtained for the sample -Classics_BetulinicAcid date: 2005-07-29T07:48:03.000Z isFt: true name: Classics_BetulinicAcid/2 phc0: -74.32902 phc1: -529.6 type: NMR FID DECIM: 4 aqMod: 1 isFid: false title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 fnMode: undefined nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000014200000000000006 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: c13 groupDelay: -1 temperature: 300 baseFrequency: 176.052858 digitalFilter: 66.625 fieldStrength: 16.440636731038314 numberOfScans: 386 pulseSequence: zgdc spectralWidth: 199.984954819437 numberOfPoints: 65536 relaxationTime: 2 acquisitionTime: 0.9305970000000005 frequencyOffset: 16725.02151001254 originFrequency: 176.06958302151 pulseStrength90: 35714.28571428572 experimentNumber: 2 date: 2005-07-29T07:48:03.000Z isFt: true name: Classics_BetulinicAcid/2 phc0: -74.32902 phc1: -529.6 type: NMR Spectrum DECIM: 4 aqMod: 1 isFid: false title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 fnMode: undefined nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.003051574804599634 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: c13 groupDelay: -1 temperature: 300 baseFrequency: 176.052858 fieldStrength: 16.440636731038314 numberOfScans: 386 pulseSequence: zgdc spectralWidth: 199.984954819437 numberOfPoints: 65536 relaxationTime: 2 acquisitionTime: 0.9305970000000005 frequencyOffset: 16725.02151001254 originFrequency: 176.06958302151 pulseStrength90: 35714.28571428572 experimentNumber: 2 date: 2005-07-29T08:14:22.000Z isFt: true name: Classics_BetulinicAcid/3 phc0: -143.2744 phc1: 17.19998 type: NMR FID DECIM: 4 aqMod: 1 isFid: false title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 fnMode: undefined nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000014200000000000006 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: apt groupDelay: -1 temperature: 300 baseFrequency: 176.052858 digitalFilter: 66.625 fieldStrength: 16.440636731038314 numberOfScans: 285 pulseSequence: apt spectralWidth: 199.984954819437 numberOfPoints: 65536 relaxationTime: 2 acquisitionTime: 0.9305970000000005 frequencyOffset: 16725.02151001254 originFrequency: 176.06958302151 pulseStrength90: 17857.14285714286 experimentNumber: 3 date: 2005-07-29T08:14:22.000Z isFt: true name: Classics_BetulinicAcid/3 phc0: -143.2744 phc1: 17.19998 type: NMR Spectrum DECIM: 4 aqMod: 1 isFid: false title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 fnMode: undefined nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.003051574804599634 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: apt groupDelay: -1 temperature: 300 baseFrequency: 176.052858 fieldStrength: 16.440636731038314 numberOfScans: 285 pulseSequence: apt spectralWidth: 199.984954819437 numberOfPoints: 65536 relaxationTime: 2 acquisitionTime: 0.9305970000000005 frequencyOffset: 16725.02151001254 originFrequency: 176.06958302151 pulseStrength90: 17857.14285714286 experimentNumber: 3 date: 2005-07-29T08:46:31.000Z isFt: false name: Classics_BetulinicAcid/4 phc0: -25.65687,141.9797 phc1: -185.4,-286.4 type: NMR FID DECIM: 24 aqMod: 3 isFid: true title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 fnMode: undefined,States-TTPI nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00007920000000000001,0.0004232960835509139 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: cosy groupDelay: -1 temperature: 300 baseFrequency: 700.15,700.15 digitalFilter: 70.16666666666667 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: cosygpmfph spectralWidth: 9.01678806938998,8.99974310139492 numberOfPoints: 2048,384 relaxationTime: 2 acquisitionTime: 0.16212240000000003 frequencyOffset: 3010.6450000175755,3010.6450000175755 originFrequency: 700.153010645,700.153010645 pulseStrength90: 31250 experimentNumber: 4 date: 2005-07-29T08:46:31.000Z isFt: true name: Classics_BetulinicAcid/4 phc0: -25.65687,141.9797 phc1: -185.4,-286.4 type: NMR Spectrum DECIM: 24 aqMod: 3 isFid: false title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 fnMode: undefined,States-TTPI nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0044048793695114705,0.02349802376343321 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: cosy groupDelay: -1 temperature: 300 baseFrequency: 700.15,700.15 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: cosygpmfph spectralWidth: 9.01678806938998,8.99974310139492 numberOfPoints: 2048,384 relaxationTime: 2 acquisitionTime: 0.16212240000000003 frequencyOffset: 3010.6450000175755,3010.6450000175755 originFrequency: 700.153010645,700.153010645 pulseStrength90: 31250 experimentNumber: 4 date: 2005-07-29T11:19:17.000Z isFt: false name: Classics_BetulinicAcid/5 phc0: -225.7413,87.62968 phc1: -7,-178.4 type: NMR FID DECIM: 48 aqMod: 3 isFid: true title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 fnMode: undefined,States-TTPI nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0001296,0.0010403576470588236 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: noesy groupDelay: -1 temperature: 300 baseFrequency: 700.15,700.15 digitalFilter: 70.5 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: noesygpph spectralWidth: 5.51026984520601,5.49992565632692 numberOfPoints: 2048,256 relaxationTime: 1 acquisitionTime: 0.2652912 frequencyOffset: 1680.360000023029,1680.360000023029 originFrequency: 700.15168036,700.15168036 pulseStrength90: 31250 experimentNumber: 5 date: 2005-07-29T11:19:17.000Z isFt: true name: Classics_BetulinicAcid/5 phc0: -225.7413,87.62968 phc1: -7,-178.4 type: NMR Spectrum DECIM: 48 aqMod: 3 isFid: false title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 fnMode: undefined,States-TTPI nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0026918758403546702,0.021568335907164393 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: noesy groupDelay: -1 temperature: 300 baseFrequency: 700.15,700.15 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: noesygpph spectralWidth: 5.51026984520601,5.49992565632692 numberOfPoints: 2048,256 relaxationTime: 1 acquisitionTime: 0.2652912 frequencyOffset: 1680.360000023029,1680.360000023029 originFrequency: 700.15168036,700.15168036 pulseStrength90: 31250 experimentNumber: 5 date: 2005-07-29T12:50:26.000Z isFt: false name: Classics_BetulinicAcid/6 phc0: -430.8508,171.0897 phc1: 4.00004,-4 type: NMR FID DECIM: 48 aqMod: 3 isFid: true title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 fnMode: undefined,Echo-antiecho nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0001296,0.0010403576470588236 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc groupDelay: -1 temperature: 300 baseFrequency: 700.15,176.052858 digitalFilter: 70.5 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hsqcedetgpsp spectralWidth: 5.51026984520601,120.016541973056 numberOfPoints: 2048,256 relaxationTime: 1 acquisitionTime: 0.2652912 frequencyOffset: 1680.360000023029,10211.065764025307 originFrequency: 700.15168036,176.063069065764 pulseStrength90: 31250 experimentNumber: 6 date: 2005-07-29T12:50:26.000Z isFt: true name: Classics_BetulinicAcid/6 phc0: -430.8508,171.0897 phc1: 4.00004,-4 type: NMR Spectrum DECIM: 48 aqMod: 3 isFid: false title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 fnMode: undefined,Echo-antiecho nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0026918758403546702,0.4706531057766902 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc groupDelay: -1 temperature: 300 baseFrequency: 700.15,176.052858 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hsqcedetgpsp spectralWidth: 5.51026984520601,120.016541973056 numberOfPoints: 2048,256 relaxationTime: 1 acquisitionTime: 0.2652912 frequencyOffset: 1680.360000023029,10211.065764025307 originFrequency: 700.15168036,176.063069065764 pulseStrength90: 31250 experimentNumber: 6 date: 2005-07-29T13:17:32.000Z isFt: false name: Classics_BetulinicAcid/7 phc0: -423.9852,168.4834 phc1: -15.59996,25.2 type: NMR FID DECIM: 48 aqMod: 3 isFid: true title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 fnMode: undefined,Echo-antiecho nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0001296,0.0010403576470588236 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc_tocsy groupDelay: -1 temperature: 300 baseFrequency: 700.15,176.052858 digitalFilter: 70.5 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hsqcetgpml spectralWidth: 5.51026984520601,120.016541973056 numberOfPoints: 2048,256 relaxationTime: 1 acquisitionTime: 0.2652912 frequencyOffset: 1680.360000023029,10211.065764025307 originFrequency: 700.15168036,176.063069065764 pulseStrength90: 31250 experimentNumber: 7 date: 2005-07-29T13:17:32.000Z isFt: true name: Classics_BetulinicAcid/7 phc0: -423.9852,168.4834 phc1: -15.59996,25.2 type: NMR Spectrum DECIM: 48 aqMod: 3 isFid: false title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 fnMode: undefined,Echo-antiecho nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0026918758403546702,0.4706531057766902 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc_tocsy groupDelay: -1 temperature: 300 baseFrequency: 700.15,176.052858 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hsqcetgpml spectralWidth: 5.51026984520601,120.016541973056 numberOfPoints: 2048,256 relaxationTime: 1 acquisitionTime: 0.2652912 frequencyOffset: 1680.360000023029,10211.065764025307 originFrequency: 700.15168036,176.063069065764 pulseStrength90: 31250 experimentNumber: 7 date: 2005-07-29T10:01:55.000Z isFt: false name: Classics_BetulinicAcid/8 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 24 aqMod: 3 isFid: true title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 fnMode: undefined,QF nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00007920000000000001,0.000635774117647059 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hmbc groupDelay: -1 temperature: 300 baseFrequency: 700.15,176.052858 digitalFilter: 70.16666666666667 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: hmbcgpl2ndqf spectralWidth: 9.01678806938998,199.984554888321 numberOfPoints: 2048,256 relaxationTime: 2 acquisitionTime: 0.16212240000000003 frequencyOffset: 3010.6450000175755,17077.12722600263 originFrequency: 700.153010645,176.069935127226 pulseStrength90: 31250 experimentNumber: 8 date: 2005-07-29T10:01:55.000Z isFt: true name: Classics_BetulinicAcid/8 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 24 aqMod: 3 isFid: false title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 fnMode: undefined,QF nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0044048793695114705,0.7842531564247882 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hmbc groupDelay: -1 temperature: 300 baseFrequency: 700.15,176.052858 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: hmbcgpl2ndqf spectralWidth: 9.01678806938998,199.984554888321 numberOfPoints: 2048,256 relaxationTime: 2 acquisitionTime: 0.16212240000000003 frequencyOffset: 3010.6450000175755,17077.12722600263 originFrequency: 700.153010645,176.069935127226 pulseStrength90: 31250 experimentNumber: 8 date: 2005-07-29T07:42:59.000Z isFt: true name: Classics_BetulinicAcid/1 phc0: 49.90675 phc1: -10.4 type: NMR FID DECIM: 16 aqMod: 3 isFid: false title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 fnMode: undefined nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00005079999999999983 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: proton groupDelay: -1 temperature: 300 baseFrequency: 700.15 digitalFilter: 71.625 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: zg spectralWidth: 14.0576456906029 numberOfPoints: 65536 relaxationTime: 1 acquisitionTime: 3.329177999999989 frequencyOffset: 4200.900000000729 originFrequency: 700.1542009 pulseStrength90: 31250 experimentNumber: 1 date: 2005-07-29T07:42:59.000Z isFt: true name: Classics_BetulinicAcid/1 phc0: 49.90675 phc1: -10.4 type: NMR Spectrum DECIM: 16 aqMod: 3 isFid: false title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 fnMode: undefined nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00021450592340890975 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: proton groupDelay: -1 temperature: 300 baseFrequency: 700.15 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: zg spectralWidth: 14.0576456906029 numberOfPoints: 65536 relaxationTime: 1 acquisitionTime: 3.329177999999989 frequencyOffset: 4200.900000000729 originFrequency: 700.1542009 pulseStrength90: 31250 experimentNumber: 1

Chemical Information

molecular Image
InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
SMILES C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChI Key QGJZLNKBHJESQX-FZFNOLFKSA-N
Molecular Formula C30H48O3
Exact Mass 456.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p22.s571.d3045
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3045
Version
Author Berger S, Sicker D
Maintainer
Language english
MetadataPublished 2024-06-17 10:08:04
Related Molecule
  • (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 300 K

    magnetic field strength : 16.440636731038314 Tesla

    number of scans : 386 scans

    nuclear magnetic resonance pulse sequence : zgdc

    Spectral Width : 199.984954819437

    number of data points : 65536 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL269277 ChEMBL
    C08619 KEGG Ligand
    23208 BindingDB
    FOQKUT CCDC
    40265324 NMRShiftDB
    J11.885K Nikkaji
    ALS-357 clinicaltrials
    3945 Guide to Pharmacology
    LMPR0106140004 LipidMaps
    HY-10529 MedChemExpress
    BETULINIC ACID clinicaltrials
    64971 PubChem
    06L PDBe
    PD003655 ProbesDrugs
    15404954 PubChem: Thomson Pharma
    LSM-3004 LINCS
    betulinic-acid Selleck
    14882331 PubChem: Thomson Pharma
    4G6A18707N FDA SRS
    531509 eMolecules
    HMDB0030094 Human Metabolome Database
    MTBLC3087 Metabolights
    CB4667160 ChemicalBook
    ZINC000004097714 ZINC
    DB12480 DrugBank
    SCHEMBL61767 SureChEMBL
    3087 ChEBI
    The data in this table is sourced from UniChem at EBI.