cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/t2zk3xnt8y.5
title: Generated Prediction Data of COVID-19's Daily Infections in Brazil

description: Dataset general description: • This dataset reports 4200 recurrent neural network models, their settings, and their relevant generated files (including prediction csv files, graphs, and metadata files, as applicable), for predicting COVID-19's daily infections in Brazil by training on limited raw data (30 and 40 time-steps). The used code is developed by the author and located in the following online data repository link: http://dx.doi.org/10.17632/yp4d95pk7n.3 Dataset content: • Models, Graphs, and csv predictions files: 1. Deterministic mode (DM): includes 1197 generated models' files (30 time-steps), and their generated 2835 graphs and 2835 predictions files. Similarly, this mode includes 1976 generated models' files (40 time-steps), and their generated 7301 graphs and 7301 predictions files. 2. Non-deterministic mode (NDM): includes 20 generated models' files (30 time-steps), and their generated 53 graphs and 53 predictions files. 3. Technical validation mode (TVM): includes 1001 generated models' files (30 time-steps), and their generated 3619 graphs and 3619 predictions files for 349 models (out of a 358 sample but 9 models didn't achieve the accuracy threshold), which are a sample of 1001 models. Also, all data of the control group - India (1 model). 4. 1 graph and 1 prediction files for each of DM and NDM, reporting evaluation till 2020-07-11. 5. The evaluation of performance for 10, 20, 30, 40, and 50 time-steps alternatives (5 models). • Settings and metadata for the above 3 categories: 1. Used settings during the training session in json files. 2. Metadata: training / prediction setup and accuracy in csv files. Raw data source used to train the models: • The used raw data [1] for training the models is from: COVID-19 Data Repository by the Center for Systems Science and Engineering (CSSE) at Johns Hopkins University) : https://github.com/CSSEGISandData/COVID-19 (accessed 2020-07-20) • The following raw data links were used (both accessed 2020-07-08): 1. till 2020-06-29: https://github.com/CSSEGISandData/COVID-19/raw/78d91b2dbc2a26eb2b2101fa499c6798aa22fca8/csse_covid_19_data/csse_covid_19_time_series/time_series_covid19_confirmed_global.csv 2. till 2020-06-13: https://github.com/CSSEGISandData/COVID-19/raw/02ea750a263f6d8b8945fdd3253b35d3fd9b1bee/csse_covid_19_data/csse_covid_19_time_series/time_series_covid19_confirmed_global.csv References: 1- Dong E, Du H, Gardner L. An interactive web-based dashboard to track COVID-19 in real time. Lancet Inf Dis. 20(5):533-534. doi: 10.1016/S1473-3099(20)30120-1
DOI: 10.26190/unsworks/25190
title: Southern Ocean CO2 fluxes as simulated by the ACCESS-OM2-01 forced with the JRA55-do between 1980 and 2021

description: Results of an eddy-rich ocean, sea-ice, carbon cycle model, with a nominal resolution of 1/10 degree, simulation covering the period 1980-2021 and focusing on changes in total, natural and anthropogenic CO2 fluxes in the Southern Ocean. The data includes: - natural and total CO2 fluxes averaged over years 1982-2021 - natural & total CO2 fluxes, and surface natural DIC for a composite of positive phases of the SAM and negative phases of the SAM - natural and total DIC distributions averaged over years 1980-1982 and 2017-2021
description: The ocean model is the Modular Ocean Model (MOM) version 5.1(Griffies et al., 2012) with a nominal resolution of 0.1 degree and 75 vertical levels increasing smoothly in thickness from 1.1 m at the surface to 198.4 m at the bottom (5808.7 m depth). The ocean model is coupled to the thermodynamic-dynamic Los Alamos sea-ice model (CICE) version 5.1.2 (Hunke et al., 2017). ACCESS-OM2 is described in detail in Kiss et al., (2020), but the version presented here has many improvements, including ocean biogeochemistry with two-way coupling to nutrient and algae carried in the sea ice model (Hayashida et al., 2021). ￼The ocean biogeochemical model is the Nutrient-Phytoplankton-Zooplankton-Detritus (NPZD) model WOMBAT (Whole Ocean Model of Biogeochemistry And Trophic-dynamics) (Kidston et al., 2011, Oke et al., 2013, Law et al., 2017). The model is forced by atmospheric conditions taken from the 55-year Japanese Reanalysis for driving oceans (JRA55-do) version 1.4, 1.5.0 and 1.5.0.1 (Tsujino et al., 2018), that now covers the period 1958 to 2021. JRA55-do provides air-sea fluxes of momentum, heat and freshwater at a 3 hourly time interval and with a horizontal resolution of 0.5625 degree. The model is forced by four 61-year cycles of JRA55-do v1.4 for the period 1958-2018.
DOI: 10.5063/f1dn437m
title: Atmospheric water-soluble organic carbon in Baltimore, MD

description: This data set contains atmospheric measurements of water-soluble organic carbon in the gas (WSOCg) and particle (WSOCp) phases. The WSOCp measurement is modulated between dry and ambient channels to characterize the effect of aerosol water evaporation on organic aerosols. The highly-time resolved measurements (14-min cycles) were carried out across all seasons in Baltimore, MD on the campus of the University of Maryland, Baltimore County (UMBC).
DOI: 10.5066/p96dq0h8
title: Data Release: Buttonland Swamp, seed data

description: This dataset contains canopy measurements of Taxodium distichum taken outside of the Wetland and Aquatic Research Center in Lafayette, Louisiana. The measurements were used to produce data on tree canopy area and seeds produced per Taxodium distichum tree.
DOI: 10.5281/zenodo.4288837
title: MiraBest Batched Dataset

description: The MiraBest Batched Dataset is a labelled dataset of Fanaroff-Riley (FR) galaxies drawn from Miraghaei and Best 2017. At present, the dataset consists of FRI, FRII and hybrid FR sources, labelled as either confidently or uncertainly classified, and with any nonstandard morphology noted. The MiraBest Batched Dataset is comprised of a total of 1256 images, with their class denoted by a three-digit number. First digit: FRI (1), FRII (2), hybrid source (3). Second digit: confidently classified (0), uncertaintly classified (1). Third digit: standard morphology (0), double-double (1), wide-angle tail (2), head-tail (4). Images were obtained from the VLA FIRST sky survey via SkyView virtual telescope. All images have dimensions of 150 x 150 pixels, with one pixel equivalent to an angular size of 1.8". The dataset is split into 7 training batches and a test batch, each composed of 157 images. The number of objects of each class in each batch is roughly consistent between batches, and the test batch contains at least one example of every class.
DOI: 10.5281/zenodo.4959828
title: ChinaHighPM2.5: MODIS/Terra+Aqua 1 km Ground-level PM2.5 Dataset for China (Closed)

description: ChinaHighPM<sub>2.5</sub> is one of the series of long-term, full-coverage, high-resolution, and high-quality datasets of ground-level air pollutants for China (i.e., ChinaHighAirPollutants, CHAP). It is generated from the big data (e.g., ground-based measurements, satellite remote sensing products, atmospheric reanalysis, and model simulations) using artificial intelligence by considering the spatiotemporal heterogeneity of air pollution. This is the MODIS/Terra+Aqua daily 1 km (D1K) ground-level PM<sub>2.5</sub> dataset in Eastern China from 2013 to 2020, and this dataset yields a high quality with average cross-validation coefficient of determination (CV-R<sup>2</sup>) values ranging from 0.86 to 0.90, and RMSE values ranging from 10.0 to 18.4 μg/m<sup>3</sup> on a daily basis. <strong>Note that this dataset is closed access since a longer-term (2000-2021), seamless, high-resolution (1 km), and higher quality ChinaHighPM<sub>2.5</sub> dataset (Version 4) is available at: http://doi.org/10.5281/zenodo.3539349</strong> <strong>More CHAP datasets of different air pollutants can be found at: https://weijing-rs.github.io/product.html</strong>
description: Note that this dataset is continuously updated, and if you want to apply for more data or have any questions, please contact me (Email: weijing_rs@163.com; weijing.rs@gmail.com).
description: {"references": ["Wei, J., Li, Z., Lyapustin, A., Sun, L., Peng, Y., Xue, W., Su, T., and Cribb, M. Reconstructing 1-km-resolution high-quality PM2.5 data records from 2000 to 2018 in China: spatiotemporal variations and policy implications. Remote Sensing of Environment, 2021, 252, 112136. https://doi.org/10.1016/j.rse.2020.112136", "Wei, J., Li, Z., Cribb, M., Huang, W., Xue, W., Sun, L., Guo, J., Peng, Y., Li, J., Lyapustin, A., Liu, L., Wu, H., and Song, Y. Improved 1 km resolution PM2.5 estimates across China using enhanced space-time extremely randomized trees, Atmospheric Chemistry and Physics, 2020, 20(6), 3273-3289. https://doi.org/10.5194/acp-20-3273-2020"]}
DOI: 10.5281/zenodo.6969519
title: Early-life human gut metagenome-assembled genomes and proteins catalogs

description: The description of the files: (1) The 32,277 genomes include six parts: ELGG_part_1.zip, ELGG_part_2.zip, ELGG_part_3.zip, ELGG_part_4.zip, ELGG_part_5.zip, ELGG_part_6.zip. (2) The 2,172 representative species: ELGG_representatives_2172.zip. (3) The ELGP catalog clustered at 95% amino acid identity: ELGP_95.faa.gz.
DOI: 10.14272/rlfonfbxhgxnet-uhfffaoysa-n.1
title: 9-(4-bromophenyl)-3,6-dimethoxycarbazole
title: InChI=1S/C20H16BrNO2/c1-23-15-7-9-19-17(11-15)18-12-16(24-2)8-10-20(18)22(19)14-5-3-13(21)4-6-14/h3-12H,1-2H3

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/C20H16BrNO2/c1-23-15-7-9-19-17(11-15)18-12-16(24-2)8-10-20(18)22(19)14-5-3-13(21)4-6-14/h3-12H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)c1cc(OC)ccc1n2c1ccc(cc1)Br, and by the IUPAC name[cheminf_000107]: 9-(4-bromophenyl)-3,6-dimethoxycarbazole. 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-28469 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 136.0 (°C) 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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: 10.5281/zenodo.5091713
title: Dataset from: A test of the reproductive assurance hypothesis in Ipomoea hederacea: does inbreeding depression counteract the benefits of self-pollination?

description: <strong>PREMISE: Darwin proposed that self-pollination in allegedly outcrossing species might act as a reproductive assurance mechanism when pollinators or mates are scarce; however, in natural populations, the benefits of selfing may be opposed by seed discounting and inbreeding depression. While empirical studies show variation among species and populations in the magnitude of reproductive assurance, little is known about the counterbalancing effects of inbreeding depression.</strong> <strong>METHODS: By comparing the female reproductive success of emasculated and open-pollinated flowers, we assessed the reproductive assurance hypothesis in two Mexican populations of <em>Ipomoea hederacea.</em> In one population we assessed temporal variation in reproductive assurance for three years. We evaluated inbreeding depression on seed production, seedling germination, and dry plant mass by contrasting self- and cross-hand pollination treatments in one population for two years.</strong> <strong> KEY RESULTS: The contribution of self-pollination to female reproductive success was high and consistent between populations, but there was variation in reproductive assurance across years. Inbreeding depression was absent in the early stages of progeny development, but there was a small negative effect of inbreeding in the probability of germination and the mass of adult progeny. </strong> <strong>CONCLUSIONS: Self-pollination provided significant reproductive assurance in <em>I. hederacea </em>but this contribution was variable across time. The contribution of reproductive assurance is probably reduced by inbreeding depression in later stages of progeny development, but this counter-effect was small in the study populations. This study supports the hypothesis that reproductive assurance with limited inbreeding depression is likely an important selective force in the evolution of self-pollination in the genus <em>Ipomoea</em>. </strong>
DOI: 10.14272/rlfonfbxhgxnet-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (9-(4-bromophenyl)-3,6-dimethoxycarbazole)
title: InChI=1S/C20H16BrNO2/c1-23-15-7-9-19-17(11-15)18-12-16(24-2)8-10-20(18)22(19)14-5-3-13(21)4-6-14/h3-12H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 154.2 (2C), 137.3 (1C), 135.9 (2C), 133.0 (2C), 128.2 (2C), 123.8 (2C), 120.2 (1C), 115.3 (2C), 110.5 (2C), 103.0 (2C), 56.1 (2C).
DOI: 10.14272/rlfonfbxhgxnet-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (9-(4-bromophenyl)-3,6-dimethoxycarbazole)
title: InChI=1S/C20H16BrNO2/c1-23-15-7-9-19-17(11-15)18-12-16(24-2)8-10-20(18)22(19)14-5-3-13(21)4-6-14/h3-12H,1-2H3

description: dataset for mass spectrometry (MS) FAB-MS (m/z, 3-NBA): 383/381 (100/99) [M]+, 154 (27), 136 (31); HRMS–FAB (m/z): [M]+ calcd for C20H16O2N1Br1, 381.0359, found 381.0357.
DOI: 10.14272/rlfonfbxhgxnet-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (9-(4-bromophenyl)-3,6-dimethoxycarbazole)
title: InChI=1S/C20H16BrNO2/c1-23-15-7-9-19-17(11-15)18-12-16(24-2)8-10-20(18)22(19)14-5-3-13(21)4-6-14/h3-12H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/rlfonfbxhgxnet-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (9-(4-bromophenyl)-3,6-dimethoxycarbazole)
title: InChI=1S/C20H16BrNO2/c1-23-15-7-9-19-17(11-15)18-12-16(24-2)8-10-20(18)22(19)14-5-3-13(21)4-6-14/h3-12H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.72–7.69 (m, 2H), 7.56 (d, J = 2.5 Hz, 2H), 7.45–7.42 (m, 2H), 7.31 (d, J = 8.8 Hz, 2H), 7.05 (dd, J = 2.5 Hz, J = 8.8 Hz, 2H), 3.96 (s, 6H). Impurities: water from CDCl3 1.57 ppm.
DOI: 10.14272/rlfonfbxhgxnet-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (9-(4-bromophenyl)-3,6-dimethoxycarbazole)
title: InChI=1S/C20H16BrNO2/c1-23-15-7-9-19-17(11-15)18-12-16(24-2)8-10-20(18)22(19)14-5-3-13(21)4-6-14/h3-12H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3070, 3002, 2990, 2949, 2931, 2895, 2829, 1604, 1581, 1570, 1487, 1469, 1455, 1441, 1428, 1400, 1373, 1327, 1305, 1289, 1261, 1249, 1203, 1177, 1153, 1106, 1068, 1028, 1009, 956, 945, 929, 909, 854, 836, 823, 802, 789, 754, 737, 721, 711, 657, 628, 601, 586 cm–1.
DOI: 10.14272/dejhzafvushpoq-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C72H70N2O12S2/c1-75-57-35-51(36-58(76-2)69(57)83-9)73(52-37-59(77-3)70(84-10)60(38-52)78-4)49-25-21-47(22-26-49)65-29-31-67(87-65)55-33-43-13-17-45(55)19-15-44-14-18-46(20-16-43)56(34-44)68-32-30-66(88-68)48-23-27-50(28-24-48)74(53-39-61(79-5)71(85-11)62(40-53)80-6)54-41-63(81-7)72(86-12)64(42-54)82-8/h13-14,17-18,21-42H,15-16,19-20H2,1-12H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/dejhzafvushpoq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C72H70N2O12S2/c1-75-57-35-51(36-58(76-2)69(57)83-9)73(52-37-59(77-3)70(84-10)60(38-52)78-4)49-25-21-47(22-26-49)65-29-31-67(87-65)55-33-43-13-17-45(55)19-15-44-14-18-46(20-16-43)56(34-44)68-32-30-66(88-68)48-23-27-50(28-24-48)74(53-39-61(79-5)71(85-11)62(40-53)80-6)54-41-63(81-7)72(86-12)64(42-54)82-8/h13-14,17-18,21-42H,15-16,19-20H2,1-12H3

description: dataset for mass spectrometry (MS) ESI (m/z): 1219/1218 (2/3) [M]+, 610/609 (10/12), 508/507 (2/6), 337/335 (2/3), 152/151/150 (31/7/100), 118/116 (2/6), 102 (14); HRMS–ESI (m/z): [M]+ calcd for C72H70N2O12S2, 1218.4370; found, 1218.4351.
DOI: 10.14272/dejhzafvushpoq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C72H70N2O12S2/c1-75-57-35-51(36-58(76-2)69(57)83-9)73(52-37-59(77-3)70(84-10)60(38-52)78-4)49-25-21-47(22-26-49)65-29-31-67(87-65)55-33-43-13-17-45(55)19-15-44-14-18-46(20-16-43)56(34-44)68-32-30-66(88-68)48-23-27-50(28-24-48)74(53-39-61(79-5)71(85-11)62(40-53)80-6)54-41-63(81-7)72(86-12)64(42-54)82-8/h13-14,17-18,21-42H,15-16,19-20H2,1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Dichloromethane-d2 [54.0 ppm], ppm) δ = 154.4 (8C), 147.9 (2C), 144.6 (2C), 143.7 (4C), 143.2 (2C), 140.8 (2C), 137.8 (2C), 135.6 (2C), 135.5 (2C), 135.2 (4C), 133.6 (2C), 130.1 (2C), 128.3 (2C), 127.7 (2C), 126.6 (4C), 123.2 (4C), 123.2 (2C), 103.3 (8C), 61.1 (4C), 56.6 (8C), 34.8 (2C), 34.7 (2C).
DOI: 10.14272/dejhzafvushpoq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C72H70N2O12S2/c1-75-57-35-51(36-58(76-2)69(57)83-9)73(52-37-59(77-3)70(84-10)60(38-52)78-4)49-25-21-47(22-26-49)65-29-31-67(87-65)55-33-43-13-17-45(55)19-15-44-14-18-46(20-16-43)56(34-44)68-32-30-66(88-68)48-23-27-50(28-24-48)74(53-39-61(79-5)71(85-11)62(40-53)80-6)54-41-63(81-7)72(86-12)64(42-54)82-8/h13-14,17-18,21-42H,15-16,19-20H2,1-12H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2990, 2931, 2827, 1584, 1496, 1446, 1425, 1408, 1347, 1265, 1227, 1205, 1181, 1122, 1101, 1050, 1003, 953, 924, 899, 861, 819, 802, 769, 752, 730, 711, 694, 645, 605, 569, 523 cm–1.
DOI: 10.14272/dejhzafvushpoq-uhfffaoysa-n.1
title: 4,16-di(4-(2-thienyl)-N,N-bis(3,4,5-methoxyphenyl)aniline)[2.2]paracyclophane
title: InChI=1S/C72H70N2O12S2/c1-75-57-35-51(36-58(76-2)69(57)83-9)73(52-37-59(77-3)70(84-10)60(38-52)78-4)49-25-21-47(22-26-49)65-29-31-67(87-65)55-33-43-13-17-45(55)19-15-44-14-18-46(20-16-43)56(34-44)68-32-30-66(88-68)48-23-27-50(28-24-48)74(53-39-61(79-5)71(85-11)62(40-53)80-6)54-41-63(81-7)72(86-12)64(42-54)82-8/h13-14,17-18,21-42H,15-16,19-20H2,1-12H3

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/C72H70N2O12S2/c1-75-57-35-51(36-58(76-2)69(57)83-9)73(52-37-59(77-3)70(84-10)60(38-52)78-4)49-25-21-47(22-26-49)65-29-31-67(87-65)55-33-43-13-17-45(55)19-15-44-14-18-46(20-16-43)56(34-44)68-32-30-66(88-68)48-23-27-50(28-24-48)74(53-39-61(79-5)71(85-11)62(40-53)80-6)54-41-63(81-7)72(86-12)64(42-54)82-8/h13-14,17-18,21-42H,15-16,19-20H2,1-12H3, and canonical SMILES descriptor[cheminf_000007]: COc1cc(cc(c1OC)OC)N(c1cc(OC)c(c(c1)OC)OC)c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)N(c1cc(OC)c(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC, 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-28434 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 400.0 (°C) 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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/dejhzafvushpoq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C72H70N2O12S2/c1-75-57-35-51(36-58(76-2)69(57)83-9)73(52-37-59(77-3)70(84-10)60(38-52)78-4)49-25-21-47(22-26-49)65-29-31-67(87-65)55-33-43-13-17-45(55)19-15-44-14-18-46(20-16-43)56(34-44)68-32-30-66(88-68)48-23-27-50(28-24-48)74(53-39-61(79-5)71(85-11)62(40-53)80-6)54-41-63(81-7)72(86-12)64(42-54)82-8/h13-14,17-18,21-42H,15-16,19-20H2,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Dichloromethane-d2 [5.32 ppm], ppm) δ = 7.57 (m, 4H), 7.30 (d, J = 3.5 Hz, 2H), 7.11–7.07 (m, 6H), 6.77 (d, J = 7.8 Hz, 2H), 6.69 (s, 2H), 6.63 (d, J = 7.8 Hz, 2H), 6.38 (s, 8H), 3.78 (s, 14H), 3.72 (s, 24H), 3.04–2.98 (m, 2H), 2.94–2.89 (m, 4H). Impurities: water at 1.55 ppm.
DOI: 10.14272/csmomsmroqlhbt-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C68H58N2O8S2/c1-71-55-29-21-51(22-30-55)69(52-23-31-56(72-2)32-24-52)49-17-13-47(14-18-49)65-61-63(77-39-37-75-61)67(79-65)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)68-64-62(76-38-40-78-64)66(80-68)48-15-19-50(20-16-48)70(53-25-33-57(73-3)34-26-53)54-27-35-58(74-4)36-28-54/h5-6,9-10,13-36,41-42H,7-8,11-12,37-40H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.65 (m, 4H), 7.09 (m, 8H), 6.99 (m, 4H), 6.85 (m, 8H), 6.80 (dd, J = 1.3 Hz, J = 7.8 Hz, 2H), 6.64 (d, J = 1.3 Hz, 2H), 6.59 (d, J = 7.9 Hz, 2H), 4.40–4.21 (m, 8H), 3.82 (s, 12H), 3.53–3.46 (m, 2H), 3.06–2.99 (m, 2H), 2.95–2.90 (m, 4H). Impurities: water from CDCl3 at 1.56 ppm, silicon grease at 0.08 ppm.