Dataset

EstercinA_spectra_UZH.hsqc

This dataset contains NMR spectra obtained for the sample -EstercinA_spectra_UZH date: 2024-06-03T12:40:08.000Z isFt: true name: EstercinA_spectra_UZH/600 phc0: -142.7414,90 phc1: 44.6,-180 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.4.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: H2O+D2O dimension: 2 increment: 0.22884892796352307 isComplex: false probeName: Z44896_0045 (CP TCI 600S3 H-C/N-D-05 Z) experiment: cosy groupDelay: 68 temperature: 298.0011 spectrumSize: 2048,1024 baseFrequency: 600.23,600.23 fieldStrength: 14.097359000453913 numberOfScans: 16 pulseSequence: cosydfphpr spectralWidth: 11.9001442541032,12 numberOfPoints: 53 relaxationTime: 2 acquisitionTime: 0.0036399999999999983 frequencyOffset: 2819.899999963127,2819.899999963127 originFrequency: 600.2328199,600.2328199 pulseStrength90: 31250 experimentNumber: 600 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2024-06-03T18:29:07.000Z isFt: true name: EstercinA_spectra_UZH/601 phc0: -228.9365,180 phc1: 40.4,-180 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.4.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: H2O+D2O dimension: 2 increment: 0.6611191252279556 isComplex: false probeName: Z44896_0045 (CP TCI 600S3 H-C/N-D-05 Z) experiment: tocsy groupDelay: 68 temperature: 297.9994 spectrumSize: 2048,1024 baseFrequency: 600.23,600.23 fieldStrength: 14.097359000453913 numberOfScans: 16 pulseSequence: mlevphpr spectralWidth: 11.9001442541032,12 numberOfPoints: 19 relaxationTime: 2 acquisitionTime: 0.0012599999999999994 frequencyOffset: 2819.899999963127,2819.899999963127 originFrequency: 600.2328199,600.2328199 pulseStrength90: 31250 experimentNumber: 601 acquisitionScheme: States-TPPI linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-06-04T05:08:49.000Z isFt: true name: EstercinA_spectra_UZH/602 phc0: -149.7462,94.58651 phc1: 58,-185.9 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.3.0 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: H2O+D2O dimension: 2 increment: 0.7000084855354823 isComplex: false probeName: Z44896_0045 (CP TCI 600S3 H-C/N-D-05 Z) experiment: noesy groupDelay: 68 temperature: 298.0004 spectrumSize: 2048,1024 baseFrequency: 600.23,600.23 fieldStrength: 14.097359000453913 numberOfScans: 32 pulseSequence: noesyphpr spectralWidth: 11.9001442541032,12 numberOfPoints: 18 relaxationTime: 2 acquisitionTime: 0.0011899999999999994 frequencyOffset: 2819.899999963127,2819.899999963127 originFrequency: 600.2328199,600.2328199 pulseStrength90: 31250 experimentNumber: 602 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2024-06-04T09:52:34.000Z isFt: true name: EstercinA_spectra_UZH/603 phc0: -31.6124,3.75 phc1: -2.549999,5.551115e-17 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.4.0 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: H2O+D2O dimension: 2 increment: 0.7000084841581647 isComplex: false probeName: Z44896_0045 (CP TCI 600S3 H-C/N-D-05 Z) experiment: hsqc groupDelay: 68 temperature: 298.0017 spectrumSize: 2048,2048 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 8 pulseSequence: hsqcetgpsisp2.2 spectralWidth: 11.9001442306888,165 numberOfPoints: 18 relaxationTime: 1.5 acquisitionTime: 0.001190000000000003 frequencyOffset: 2821.080999979131,11319.598000000042 originFrequency: 600.232821081,150.939273144 pulseStrength90: 31250 experimentNumber: 603 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1000 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2024-06-05T07:29:10.000Z isFt: true name: EstercinA_spectra_UZH/604 phc0: -31.89772,2.014014 phc1: 6.225,3.9 type: NMR Spectrum DECIM: 2080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.4.0 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: H2O+D2O dimension: 2 increment: 1.001213862093975 isComplex: false probeName: Z44896_0045 (CP TCI 600S3 H-C/N-D-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.0006 spectrumSize: 2048,2048 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 32 pulseSequence: hsqcdietgpsisp.2 spectralWidth: 16.0194217935036,165 numberOfPoints: 17 relaxationTime: 2 acquisitionTime: 0.0008319999999999983 frequencyOffset: 2938.4499999878244,11319.598000000042 originFrequency: 600.23293845,150.939273144 pulseStrength90: 31250 experimentNumber: 604 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1480 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-06-13T06:54:56.000Z isFt: true name: EstercinA_spectra_UZH/606 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.4.0 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: H2O+D2O dimension: 2 increment: 0.74375901441805 isComplex: false probeName: Z44896_0045 (CP TCI 600S3 H-C/N-D-05 Z) experiment: hmbc groupDelay: 68 temperature: 298.0009 spectrumSize: 2048,2048 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 128 pulseSequence: hmbcgplpndprqf spectralWidth: 11.9001442306888,199.998953545664 numberOfPoints: 17 relaxationTime: 1.5 acquisitionTime: 0.0011200000000000027 frequencyOffset: 2821.080999979131,14790.939448005247 originFrequency: 600.232821081,150.942744485448 pulseStrength90: 30864.1975308642 experimentNumber: 606 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1480 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3 date: 2024-06-03T07:27:53.000Z isFt: true name: EstercinA_spectra_UZH/61 phc0: 20.38591 phc1: 78.4 type: NMR Spectrum DECIM: 2080 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.3.0 DSPFVS: 20 nucleus: 1H reverse: false solvent: H2O+D2O dimension: 1 increment: 2.6699041635777334 isComplex: true probeName: Z44896_0045 (CP TCI 600S3 H-C/N-D-05 Z) experiment: 1d groupDelay: 68 temperature: 297.9994 spectrumSize: 32768 baseFrequency: 600.23 fieldStrength: 14.097359000453913 numberOfScans: 32 pulseSequence: zgpr spectralWidth: 16.0194249814664 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.00031200000000000054 frequencyOffset: 2818.999999931293 originFrequency: 600.232819 pulseStrength90: 31250 experimentNumber: 61 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 0 date: 2024-06-03T13:03:42.000Z isFt: true name: EstercinA_spectra_UZH/62 phc0: 60.8304458618164 phc1: -2.75000000000001 type: NMR Spectrum DECIM: 2080 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.4.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: H2O+D2O dimension: 1 increment: 1.6019424981466401 isComplex: true probeName: Z44896_0045 (CP TCI 600S3 H-C/N-D-05 Z) experiment: 1d groupDelay: 76 temperature: 297.9994 spectrumSize: 32768 baseFrequency: 600.23 fieldStrength: 14.097359000453913 numberOfScans: 32 pulseSequence: zgesgp spectralWidth: 16.0194249814664 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.0005200000000000009 frequencyOffset: 2818.999999931293 originFrequency: 600.232819 pulseStrength90: 31250 experimentNumber: 62 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C123H170N32O35S3/c1-12-60(6)98(151-117(183)96(58(2)3)149-94(165)51-131-91(162)48-129-90(161)45-125)118(184)152-99(63(9)157)119(185)154-101-65(11)193-56-87-113(179)140-78(41-68-29-33-72(159)34-30-68)105(171)139-77(40-67-27-31-71(158)32-28-67)106(172)142-82(44-89(126)160)108(174)146-85-54-191-53-84(111(177)138-76(123(189)190)25-18-19-37-124)147-112(178)86(55-192-64(10)100(153-109(175)79(143-121(101)187)39-66-21-14-13-15-22-66)120(186)144-81(43-70-47-127-57-133-70)107(173)137-75(104(170)148-87)35-36-95(166)167)136-93(164)50-130-92(163)49-132-103(169)80(42-69-46-128-74-24-17-16-23-73(69)74)141-110(176)83(52-156)145-102(168)61(7)134-115(181)88-26-20-38-155(88)122(188)62(8)135-116(182)97(59(4)5)150-114(85)180/h13-17,21-24,27-34,46-47,57-61,63-65,75-88,96-101,128,156-159H,8,12,18-20,25-26,35-45,48-56,124-125H2,1-7,9-11H3,(H2,126,160)(H,127,133)(H,129,161)(H,130,163)(H,131,162)(H,132,169)(H,134,181)(H,135,182)(H,136,164)(H,137,173)(H,138,177)(H,139,171)(H,140,179)(H,141,176)(H,142,172)(H,143,187)(H,144,186)(H,145,168)(H,146,174)(H,147,178)(H,148,170)(H,149,165)(H,150,180)(H,151,183)(H,152,184)(H,153,175)(H,154,185)(H,166,167)(H,189,190)/t60-,61-,63+,64?,65?,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85?,86-,87-,88-,96-,97-,98-,99-,100?,101?/m0/s1
SMILES C=C1NC(=O)[C@H](C(C)C)NC(=O)C2CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CSC(C)C3NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)SC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CNC=N4)NC3=O)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChI Key BHCAOKZATNKCRH-SNMKSKEHSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p86.s730.d3601
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3601
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:59:48.868594
MetadataModified 2025-02-03T16:59:48.868600
MetadataPublished 2024-12-05 15:25:00
Related Molecule
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : H2O+D2O

acquisition nucleus : 1H , 13C

NMR spectrum by dimensionality : 2

NMR probe : Z44896_0045 (CP TCI 600S3 H-C/N-D-05 Z)

Temperature : 298.0017 K

irradiation frequency : 600.23 MHz , 150.927953546 MHz

magnetic field strength : 14.097359000453913 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hsqcetgpsisp2.2

Spectral Width : 11.9001442306888 , 165

number of data points : 18 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
No additional information available for this Dataset.