Dataset

Classics_BetulinicAcid[6]

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.d3049
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3049
Version
Author Berger S, Sicker D
Maintainer
Language english
MetadataPublished 2024-06-17T10:08:04.000000Z
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 heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 300 K

    magnetic field strength : 16.44413958677142 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsp

    Spectral Width : [5.51026984520601, 120.016541973056]

    number of data points : [2048, 256] points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    DB12480 drugbank
    LMPR0106140004 lipidmaps
    06L rcsb_pdb
    CHEMBL269277 chembl
    61767 surechembl
    64971 pubchem
    4G6A18707N fdasrs
    PD003655 probes_and_drugs
    FOQKUT CCDC
    HMDB0030094 hmdb
    Molport-003-939-279 molport
    23208 bindingdb
    The data in this table is sourced from UniChem at EBI.