Dataset

317E-11.

This dataset contains NMR spectra obtained for the sample -317E-11 isFt: true name: PROTON_01.fid phc0: 138.855499268 isFid: false nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 599.687849862 spectralWidth: 17.969118553060127 numberOfPoints: 21552 frequencyOffset: 4197.837999981857 originFrequency: 599.6920477 isFt: true name: PROTON_02.fid phc0: 129.647903442 isFid: false nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 599.687849862 spectralWidth: 17.969118553060127 numberOfPoints: 21552 frequencyOffset: 4197.837999981857 originFrequency: 599.6920477 date: 2023-06-06T03:35:18.000Z isFt: true name: 317E-11/7 phc0: -41.40093 phc1: 29.7281 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H reverse: false solvent: DMSO_D6 dimension: 1 increment: 2.856834316751186 isComplex: true probeName: Z125869_0013 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 297.9947 spectrumSize: 65536 baseFrequency: 500.05 fieldStrength: 11.744471899400196 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 19.9978402172583 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.00034999999999999935 frequencyOffset: 4000.399999995352 originFrequency: 500.0540004 pulseStrength90: 20833.333333333332 experimentNumber: 7 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 isFt: true name: CARBON_01.fid phc0: 127.851055633 isFid: false nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 150.791629785 spectralWidth: 251.19953894528433 numberOfPoints: 32768 frequencyOffset: 16587.11499999299 originFrequency: 150.8082169

Chemical Info

InChI	InChI=1S/C32H33N7O6S4/c1-17-29(26(43)33-2)15-30(20-10-6-7-11-21(20)35-25(30)39(29)24(42)23(41)34-17)38-14-18(19-9-5-8-12-22(19)38)13-31-27(44)37(4)32(16-40,28(45)36(31)3)49(31)48-47-46/h5-12,14,17,25,35,40H,13,15-16H2,1-4H3,(H,33,43)(H,34,41)/t17-,25+,29-,30-,31-,32-,49?/m0/s1
SMILES	CNC(=O)[C@@]12C[C@]3(N4C=C(C[C@]56C(=O)N(C)[C@](CO)(C(=O)N5C)S6=S=S=S)C5=CC=CC=C54)C4=C(C=CC=C4)N[C@@H]3N1C(=O)C(=O)N[C@H]2C
InChI Key	ZBOUYSDUWJGEFC-CAPSNEHASA-N

Data and Resources

317E-11.HTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p67.s501.d2472
License URL	https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source	https://nmrxiv.org/D2472
Version
Author	Liu JZ, Wang YD, Fang HQ, Sun GB, Ding G
Maintainer
Language	english
MetadataCreated	2025-02-03T15:52:24.346800
MetadataModified	2025-02-03T15:52:24.346806
MetadataPublished	2024-04-23 09:01:43
Related Molecule

Field	Value
Measurement Technique
Measurement Variables	NMR solvent : cdcl3 acquisition nucleus : 13C NMR spectrum by dimensionality : 1 NMR probe : Temperature : 25 K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : Spectral Width : 251.19953894528433 number of data points : 32768 points relaxation time measurement : seconds

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