cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.48329/czpn-2s41
title: CPRD GOLD October 2023

description: The CPRD GOLD database contains longitudinal routinely-collected electronic health records (EHR data) from UK primary care practices using Vision® general practice patient management software. The database captures information on demographic characteristics; diagnoses and symptoms; drug exposures; vaccination history; laboratory tests; and referrals to hospital and specialist care. Access to anonymised data from CPRD is subject to a full licence agreement containing detailed terms and conditions of use. Anonymised patient datasets can be extracted for researchers against specific study specifications, following protocol approval. Further information is available at https://www.cprd.com/data-access.
DOI: 10.17028/rd.lboro.19666113
title: anonymised-bird-bone-identification-ALL.pdf

description: This data shows the expert evaluations of 3D Printed replicas of birds bones created from CT data of mummified birds. This aimed to evaluate whether bird experts could identify the species of bird contained in ancient Egypitian animal mummies from 3D printed replicas of individual bones.
DOI: 10.17028/rd.lboro.19666113.v1
title: anonymised-bird-bone-identification-ALL.pdf

description: This data shows the expert evaluations of 3D Printed replicas of birds bones created from CT data of mummified birds. This aimed to evaluate whether bird experts could identify the species of bird contained in ancient Egypitian animal mummies from 3D printed replicas of individual bones.
DOI: 10.6084/m9.figshare.24084399
title: Input and output for <b>Exploring the role of ChatGPT in rapid intervention text development</b>

description: <b>Abstract</b><b>Background:</b> There have been successful applications of AI to answering health-related questions, which suggests a potential role for AI in assisting with development of intervention text. This paper explores how ChatGPT might be used to support the rapid development of intervention text.<b>Methods:</b> Three case studies are presented. In the first case study, ChatGPT (using GPT-4) was asked to generate sleep advice for adolescents. In case study two, ChatGPT (using GPT-4) was asked to optimise advice for people experiencing homelessness on staying hydrated in extreme heat. Case study three asked ChatGPT using GPT-4 and GPT-4 to optimise an information sheet for participation in a study developing an intervention for maternal blood pressure. Outputs were evaluated by the researchers who developed the text, and in case studies two and three were shown to public and patient contributors for feedback.<b>Results:</b> ChatGPT was able to generate informative advice about sleep in case study one and was able to accurately summarise information in case studies two and three. In all three cases, elements or aspects were omitted that were included in the researcher-generated text that was based on behaviour change theory, evidence and input from public and patient contributors. However, in case study three, feedback from public contributors suggested ChatGPT’s outputs were preferred to the original, although the outputs omitted information and were not at the requested accessible reading level.<b>Conclusions:</b> ChatGPT was able to accurately generate and summarise health information. However, this information typically excluded core behaviour change techniques and was sometimes inappropriate for the target users. There is likely to be a valuable role for generative AI in the intervention development process, but this will need to be combined with detailed scrutiny and input from researchers and public contributors.
DOI: 10.57745/mtni53
title: Raw data - multiinfections - defense transcripts.tab

description: :unav
DOI: 10.57745/blz4ot
title: RawData_Iledher.tab

description: :unav
DOI: 10.5517/ccdc.csd.cc2fxbtj
title: CCDC 2261568: Experimental Crystal Structure Determination

description: Related Article: Meng Cao, Jie Zi, Ruili Sang, Li Xu|2023|Dalton Trans.|52|13351|doi:10.1039/D3DT02068A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fxc91
title: CCDC 2261583: Experimental Crystal Structure Determination

description: Related Article: Meng Cao, Jie Zi, Ruili Sang, Li Xu|2023|Dalton Trans.|52|13351|doi:10.1039/D3DT02068A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.ccxxj2d
title: CCDC 861554: Experimental Crystal Structure Determination

description: Related Article: Milan Piroš,  Zuzana Vasková,  Milan Mazúr,  Ján Moncoľ,  Jozef Švorec|2023|Transition Met.Chem.|48|281|doi:10.1007/s11243-023-00542-x
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.ccxxj3f
title: CCDC 861555: Experimental Crystal Structure Determination

description: Related Article: Milan Piroš,  Zuzana Vasková,  Milan Mazúr,  Ján Moncoľ,  Jozef Švorec|2023|Transition Met.Chem.|48|281|doi:10.1007/s11243-023-00542-x
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.ccxxj4g
title: CCDC 861556: Experimental Crystal Structure Determination

description: Related Article: Milan Piroš,  Zuzana Vasková,  Milan Mazúr,  Ján Moncoľ,  Jozef Švorec|2023|Transition Met.Chem.|48|281|doi:10.1007/s11243-023-00542-x
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.8398364
title: Efficient Approximation of Molecular Kinetics using Random Fourier Features

description: Dataset to accompany the paper "Efficient Approximation of Molecular Kinetics using Random Fourier Features", Journal of Chemical Physics 159, 074105 (2023), https://doi.org/10.1063/5.0162619. Contains source code, input data, and result files. The data are compressed to a single zip file to preserve directory structure. See README file for detailed description of individual files. To automatically download and create the computational environment, pull the latest docker image from https://hub.docker.com/r/fnueske/23_jcp_rff_data/ and run the following command in terminal: docker run --rm -p 8888:8888 mk-rff:latest
DOI: 10.5281/zenodo.8036525
title: Efficient Approximation of Molecular Kinetics using Random Fourier Features

description: Dataset to accompany the paper "Efficient Approximation of Molecular Kinetics using Random Fourier Features", Journal of Chemical Physics 159, 074105 (2023), https://doi.org/10.1063/5.0162619. Contains source code, input data, and result files. The data are compressed to a single zip file to preserve directory structure. See README file for detailed description of individual files. To automatically download and create the computational environment, pull the latest docker image from https://hub.docker.com/r/fnueske/23_jcp_rff_data/ and run the following command in terminal: docker run --rm -p 8888:8888 mk-rff:latest
DOI: 10.18712/nsd-nsd2401-v7
title: Norwegian Citizen Panel Round 7, 2016

description: The Norwegian Citizen Panel is a platform for internet surveys of public opinion in important areas of society and politics in Norway. Participants are randomly recruited from the Norwegian population register, and they are encouraged to participate over time. The panel was fielded for the first time the fall of 2013 and as of 2017 the survey is carried out three times a year. The University of Bergen owns and is responsible for the Citizen panel. The company ideas2evidence recruits respondents, produces the survey, and provides documentation of the data. Data is stored and shared by the Norwegian centre for research data (NSD). For access to time series data, or text data, please contact DIGSSCORE. The Norwegian Citizen Panel welcomes research proposals for survey content. More information about calls and other updates are available at www.medborger.uib.no
DOI: 10.6084/m9.figshare.24230284
title: Baseline characteristics

description: Baseline characteristics. Minimal, aggregated data CSV file from TriNetX, Inc.
DOI: 10.6084/m9.figshare.24230284.v1
title: Baseline characteristics

description: Baseline characteristics. Minimal, aggregated data CSV file from TriNetX, Inc.
DOI: 10.13120/3dd096f7-1491-4bbb-9bf5-fbe04cbaed89
title: European seas - DIVAnd 4D monthly analysis of Water body chlorophyll-a 1960/2020 v2023
title: All Europeans Seas-Water body chlorophyll-a-v2023-ANA

description: Water body chlorophyll-a - Monthly Climatology for the European Seas for the period 1960-2020 on the domain from longitude -45.0 to 70.0 degrees East and latitude 24.0 to 83.0 degrees North. Data Sources: observational data from SeaDataNet/EMODnet Chemistry Data Network. Description of DIVA analysis: The computation was done with the DIVAnd (Data-Interpolating Variational Analysis in n dimensions), version 2.7.9, using GEBCO 30sec topography for the spatial connectivity of water masses. Horizontal correlation length and vertical correlation length vary spatially depending on the topography and domain. Depth range: 0.0, 5.0, 10.0, 15.0, 20.0, 25.0, 30.0, 35.0, 40.0, 45.0, 50.0, 55.0, 60.0, 65.0, 70.0, 75.0, 80.0, 85.0, 90.0, 95.0, 100.0, 125.0, 150.0, 175.0, 200.0, 225.0, 250.0, 275.0, 300.0, 325.0, 350.0, 375.0, 400.0, 425.0, 450.0, 475.0, 500.0, 550.0, 600.0, 650.0, 700.0, 750.0, 800.0, 850.0, 900.0, 950.0, 1000.0, 1050.0, 1100.0, 1150.0, 1200.0, 1250.0, 1300.0, 1350.0, 1400.0, 1450.0, 1500.0, 1550.0, 1600.0, 1650.0, 1700.0, 1750.0, 1800.0, 1850.0, 1900.0, 1950.0, 2000.0, 2100.0, 2200.0, 2300.0, 2400.0, 2500.0, 2600.0, 2700.0, 2800.0, 2900.0, 3000.0, 3100.0, 3200.0, 3300.0, 3400.0, 3500.0, 3600.0, 3700.0, 3800.0, 3900.0, 4000.0, 4100.0, 4200.0, 4300.0, 4400.0, 4500.0, 4600.0, 4700.0, 4800.0, 4900.0, 5000.0, 5100.0, 5200.0, 5300.0, 5400.0, 5500.0 m. Units: mg/m3. The horizontal resolution of the produced DIVAnd analysis is 0.25 degrees.
DOI: 10.6084/m9.figshare.24230323
title: Outcomes

description: Outcomes table
DOI: 10.6084/m9.figshare.24230326
title: Propensity score data

description: Data used for propensity score density graphs. Minimal, aggregated dataset from TriNetX.
DOI: 10.6084/m9.figshare.24230332
title: Baseline characteristics

description: Baseline characteristics. Minimal aggregated dataset from TriNetX
DOI: 10.6084/m9.figshare.24230332.v1
title: Baseline characteristics

description: Baseline characteristics. Minimal aggregated dataset from TriNetX
DOI: 10.6084/m9.figshare.23691336.v7
title: Real-Time Crowd Monitoring Dataset Using Public Wi-Fi Infrastructure in Sri Chiang Mai Smart City

description: This project presents a real-time crowd monitoring dataset based on Sri Chiang Mai Smart City's public Wi-Fi infrastructure. Sri Chiang Mai's municipal government installed nine access points from which to collect the dataset. From May 2022 to June 2023, data was collected at one-minute intervals. This information was gathered in order to develop a real-time crowd monitoring application that would provide locals and tourists with information on crowd density at each location. This information can help individuals plan their travels and aid the municipal government in making informed decisions regarding the improvement of infrastructure and the enhancement of the quality of life in the smart city.
DOI: 10.14272/vluubvcnqaejdl-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-32-18-9-11-22-47(32)39)29-16-13-17-30(36-40(46-42(4,5)6)48-23-12-10-19-33(48)44-36)34(29)25-20-21-28-31(24-25)38(50)27-15-8-7-14-26(27)37(28)49/h7-24,45-46H,1-6H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 665 (43), 664 (100), 662 (42), 661 (31), 660 (46), 659 [M+H]+ (85), 658 (30), 648 (31), 647 (67), 530 (73), 219 (83), 191 (33), 163 (31), 161 (32), 159 (30), 154 (41), 149 (32), 147 (61), 136 (41), 131 (38), 119 (34), 107 (37), 105 (43), 97 (38), 95 (53), 91 (71).
DOI: 10.14272/vluubvcnqaejdl-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-32-18-9-11-22-47(32)39)29-16-13-17-30(36-40(46-42(4,5)6)48-23-12-10-19-33(48)44-36)34(29)25-20-21-28-31(24-25)38(50)27-15-8-7-14-26(27)37(28)49/h7-24,45-46H,1-6H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/vluubvcnqaejdl-uhfffaoysa-n.1
title: (2,6-Bis(3-(tert-Butylamino)imidazo[1,2-a]pyridin-2-yl)phenyl)anthraquinone
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-32-18-9-11-22-47(32)39)29-16-13-17-30(36-40(46-42(4,5)6)48-23-12-10-19-33(48)44-36)34(29)25-20-21-28-31(24-25)38(50)27-15-8-7-14-26(27)37(28)49/h7-24,45-46H,1-6H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-32-18-9-11-22-47(32)39)29-16-13-17-30(36-40(46-42(4,5)6)48-23-12-10-19-33(48)44-36)34(29)25-20-21-28-31(24-25)38(50)27-15-8-7-14-26(27)37(28)49/h7-24,45-46H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: O=C1c2ccc(cc2C(=O)c2c1cccc2)c1c(cccc1c1nc2n(c1NC(C)(C)C)cccc2)c1nc2n(c1NC(C)(C)C)cccc2, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-34957 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000498 | high-resolution mass spectrometry (HRMS) CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/vluubvcnqaejdl-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-32-18-9-11-22-47(32)39)29-16-13-17-30(36-40(46-42(4,5)6)48-23-12-10-19-33(48)44-36)34(29)25-20-21-28-31(24-25)38(50)27-15-8-7-14-26(27)37(28)49/h7-24,45-46H,1-6H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vluubvcnqaejdl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-32-18-9-11-22-47(32)39)29-16-13-17-30(36-40(46-42(4,5)6)48-23-12-10-19-33(48)44-36)34(29)25-20-21-28-31(24-25)38(50)27-15-8-7-14-26(27)37(28)49/h7-24,45-46H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.26 ppm], ppm) δ = 8.29–8.22 (m, 1H), 8.17–8.08 (m, 1H), 8.01 (d, J = 1.8 Hz, 1H), 7.94 (d, J = 8.0 Hz, 1H), 7.89 (dt, J = 6.9 Hz, J = 1.2 Hz, 2H), 7.87 (d, J = 7.7 Hz, 2H), 7.74 (pd, J = 7.2 Hz, J = 1.6 Hz, 2H), 7.65 (t, J = 7.7 Hz, 1H), 7.57 (dt, J = 9.1 Hz, J = 1.2 Hz, 2H), 7.43 (dd, J = 8.0 Hz, J = 1.9 Hz, 1H), 7.17–7.08 (m, 2H), 6.64 (dt, J = 6.7 Hz, J = 1.2 Hz, 2H), 0.74 (s, 18H).NH (2H) are missing due to proton exchange. Impurities: spectrum contains water (1.58 ppm) and unknown aliphatic signals (1.42–1.25 ppm).
DOI: 10.14272/vluubvcnqaejdl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-32-18-9-11-22-47(32)39)29-16-13-17-30(36-40(46-42(4,5)6)48-23-12-10-19-33(48)44-36)34(29)25-20-21-28-31(24-25)38(50)27-15-8-7-14-26(27)37(28)49/h7-24,45-46H,1-6H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3369 (w), 2958 (w), 2924 (w), 2854 (w), 1672 (vs), 1630 (w), 1591 (m), 1554 (w), 1550 (w), 1500 (w), 1473 (w), 1455 (w), 1441 (w), 1388 (w), 1364 (m), 1339 (m), 1322 (s), 1299 (vs), 1266 (m), 1242 (m), 1221 (s), 1211 (s), 1198 (s), 1173 (m), 1146 (w), 1135 (w), 1081 (w), 972 (w), 962 (w), 952 (w), 931 (m), 907 (w), 857 (m), 817 (m), 756 (vs), 737 (vs), 710 (vs), 673 (m), 646 (w), 633 (w), 612 (w), 572 (w), 458 (w), 428 (w), 401 (w), 382 (s) cm–1.
DOI: 10.14272/vluubvcnqaejdl-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-32-18-9-11-22-47(32)39)29-16-13-17-30(36-40(46-42(4,5)6)48-23-12-10-19-33(48)44-36)34(29)25-20-21-28-31(24-25)38(50)27-15-8-7-14-26(27)37(28)49/h7-24,45-46H,1-6H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/vluubvcnqaejdl-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-32-18-9-11-22-47(32)39)29-16-13-17-30(36-40(46-42(4,5)6)48-23-12-10-19-33(48)44-36)34(29)25-20-21-28-31(24-25)38(50)27-15-8-7-14-26(27)37(28)49/h7-24,45-46H,1-6H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS-FAB (m/z): [M+H]+ calcd. for C42H39O2N6, 659.3129; found, 659.3127.
DOI: 10.14272/vluubvcnqaejdl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-32-18-9-11-22-47(32)39)29-16-13-17-30(36-40(46-42(4,5)6)48-23-12-10-19-33(48)44-36)34(29)25-20-21-28-31(24-25)38(50)27-15-8-7-14-26(27)37(28)49/h7-24,45-46H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3 [77.2 ppm], ppm) δ = 182.9 (Cq, CO), 181.9 (Cq, CO), 147.0 (Cq), 142.6 (2C, Cq) 139.3 (Cq), 137.7 (Cq), 136.2 (CHAr), 135.2 (2C, Cq), 134.2 (2C, Cq), 134.2 (2C, CHAr), 133.7 (CHAr), 133.5 (Cq), 133.4 (Cq), 133.1 (Cq), 132.5 (2C, Cq), 131.7 (CHAr), 129.1 (CHAr), 128.9 (CHAr), 127.5 (CHAr), 127.3 (CHAr), 127.0 (CHAr), 124.6 (Cq), 124.4 (2C, CHAr), 123.5 (2C, CHAr), 117.4 (2C, CHAr), 111.4 (2C, CHAr), 56.7 (2C, Cq), 30.6 (6C, CH3). Assignment of signals with help of 2D NMR spectra (HSQC and HMBC).
DOI: 10.14272/wyokkbfryqmbfs-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-21-11-7-9-13-34(21)25)18-15-19(17-20(29)16-18)24-26(33-28(4,5)6)35-14-10-8-12-22(35)31-24/h7-17,32-33H,1-6H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3353 (w), 2961 (m), 1562 (w), 1503 (w), 1361 (s), 1337 (s), 1204 (s), 1128 (m), 1077 (s), 878 (w), 766 (s), 752 (vs), 738 (vs), 707 (w), 690 (m), 622 (s), 438 (m).
DOI: 10.14272/wyokkbfryqmbfs-uhfffaoysa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-21-11-7-9-13-34(21)25)18-15-19(17-20(29)16-18)24-26(33-28(4,5)6)35-14-10-8-12-22(35)31-24/h7-17,32-33H,1-6H3

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS-FAB (m/z): [M+H]+ calcd. for C28H32N679Br, 531.1866; found, 531.1866.
DOI: 10.14272/wyokkbfryqmbfs-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-21-11-7-9-13-34(21)25)18-15-19(17-20(29)16-18)24-26(33-28(4,5)6)35-14-10-8-12-22(35)31-24/h7-17,32-33H,1-6H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/wyokkbfryqmbfs-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-21-11-7-9-13-34(21)25)18-15-19(17-20(29)16-18)24-26(33-28(4,5)6)35-14-10-8-12-22(35)31-24/h7-17,32-33H,1-6H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 534/532 (27/40) [M+2H]+, 533/531 (83/100) [M+H]+, 530 (13), 477 (7), 476 (13), 475 (27), 474 (12), 473 (17), 421 (6), 420 (17), 419 (21), 418 (17), 417 (18), 392 (9), 390 (6), 313 (6).
DOI: 10.14272/wyokkbfryqmbfs-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-21-11-7-9-13-34(21)25)18-15-19(17-20(29)16-18)24-26(33-28(4,5)6)35-14-10-8-12-22(35)31-24/h7-17,32-33H,1-6H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/wyokkbfryqmbfs-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-21-11-7-9-13-34(21)25)18-15-19(17-20(29)16-18)24-26(33-28(4,5)6)35-14-10-8-12-22(35)31-24/h7-17,32-33H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.26 ppm], ppm) δ = 8.52 (t, J = 1.5 Hz, 1H), 8.26 (dt, J = 6.9 Hz, J = 1.2 Hz, 2H), 8.11 (d, J = 1.5 Hz, 2H), 7.57 (dt, J = 9.0 Hz, J = 1.1 Hz, 2H), 7.19 (ddd, J = 9.0 Hz, J = 6.6 Hz, J = 1.3 Hz, 2H), 6.82 (td, J = 6.8 Hz, J = 1.2 Hz, 2H), 3.32 (s, 2H), 1.08 (s, 18H).Spectrum contains signals of water (1.72 ppm).
DOI: 10.14272/wyokkbfryqmbfs-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-21-11-7-9-13-34(21)25)18-15-19(17-20(29)16-18)24-26(33-28(4,5)6)35-14-10-8-12-22(35)31-24/h7-17,32-33H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3 [77.2 ppm], ppm) δ = 141.7 (2C, Cq), 136.8 (2C, Cq), 130.0 (2C, CHAr), 126.5 (CHAr), 125.0 (2C, CHAr), 124.2 (2C, Cq), 124.2 (Cq), 123.8 (2C, CHAr), 122.5 (2C, Cq), 117.3 (2C, CHAr), 112.0 (2C, CHAr), 56.6 (2C, Cq), 30.4 (6C, CH3). Assignment of signals with the help of 2D NMR spectra (HSQC and HMBC).