This readme file was generated on 2-24-12-04 by Patrick Dome ------------------- GENERAL INFORMATION ------------------- Title of Dataset: NMR Data from: Development of Anti-Infectives Targeting Bacterial LpxH or Fungal FKBP12-Calcineurin Author Contact Information (Name, Institution, Email, ORCID) Principal Investigator: Patrick Dome Institution: Duke University Email: adome@me.com ORCID: 0000-0002-0840-5147 Associate or Co-investigator: Jiyong Hong Institution: Duke University Email: Jiyong.hong@duke.edu ORCID: Alternate Contact(s): *Date of data collection (single date, range, approximate date): 2020-06 - 2024-05 *Geographic location of data collection (if applicable): Durham, NC *Funding and grant numbers (if applicable): National Institute of Health, National Science Foundation, Duke Office of Translational Sciences -------------------- DATA & FILE OVERVIEW -------------------- File list (filenames, directory structure (for zipped files) and brief description of all data files): Zip files have the general architecture 1 -> vtc_pid_settings uxnmr.par uxnmr.info stanprogram20180 specpar shimvalues scon2 pulseprogram prosol_History format.temp audita.txt adcInfo_TRX1.xml acqus acqu pdata -> 1 -> title procs proc peaks peakrng peaklist.xml parm.txt outd intrng audtip.txt 1r 1i Every file incorporated into the zip file is required for complete construction of raw data. No additional information is necessary for each data set and may be analyzed by any suitable NMR analysis software. This repository contains a series of .zip files containing the raw NMR data for Patrick Dome's dissertation "Development of Anti-Infectives Targeting Bacterial LpxH or Fungal FKBP12-Calcineurin" Each .zip file contains the raw 1H-NMR data collected as part of this dissertation. Each .zip file corresponds to a single representative 1H-NMR spectrum. .zip file titles correlate with a single compound for the dissertation, which remains under embargo at this time. The associated settings and parameters are included as part of the raw data alongside the .fid files necessary for characterization. The decompressed .zip files should be viewable by any suitable NMR analysis software, but were intended to be viewed on Mestrelab Mnova software, available to Duke University through the curie.chem.duke.edu server. Copies of these files are additionally incorporated on the curie.chem.duke.edu server. *Relationship between files, if important for context: Files with prefix 2. are associated with the development of antifungals targeting the fungal FKBP12-Calcineurin complex. Files with the prefix 3. or S are associated with the development of antibiotics targeting LpxH. Files with prefix A. are associated with an attempted synthesis of the natural product xanthocillin X dimethylether. Each .zip file corresponds to the collected NMR spectra for one compound included in the dissertation. *If data was derived from another source, list source citation: -------------------------- METHODOLOGICAL INFORMATION -------------------------- Description of methods used for collection/generation of data: *Software- or Instrument-specific information needed to interpret the data, including software version numbers, packages or other dependencies: NMR spectra was collected on 400 MHz Varian Inova spectrometer or a 500 MHz Bruker NEO spectrometer with an iProbe SmartProbe in a variety of NMR solvents including CDCl3, DMSO-d6, acetone-d6, CD3OD, D2O, etc in time periods ranging from June 2020 to May 2024. *Standards and calibration information, if appropriate: Calibration information is included for each sample as part of the included .zip file *Environmental/experimental conditions: All samples were collected in deuterated solvents at 25 degrees Celsius. Concentration varies between samples as is necessary and is not necessary for analysis. -------------------------- DATA-SPECIFIC INFORMATION -------------------------- Variable/field list Define each including spelling out abbreviations For abbreviations with format 2.xxx, 3.xxx, Sx, or A.xx where x is a number Files with prefix 2. are associated with the development of antifungals targeting the fungal FKBP12-Calcineurin complex. Files with the prefix 3. or S are associated with the development of antibiotics targeting LpxH. Files with prefix A. are associated with an attempted synthesis of the natural product xanthocillin X dimethylether. For abbreviations with format XX-XXX-XXX First bracket refers to researcher who collected NMR spectra, second bracket details the project, and third bracket refers to reaction number associated with that researcher and project. This is the internal numbering system for each compound associated with this dissertation WL- Compounds synthesized by Won Young Lim PAD- Compounds synthesized by Patrick Austin Dome HJ- Compounds synthesized by Hongjun Jang AE- Compounds synthesized by Amanda Ennis FK5 and FK- compounds synthesized as part of the development of antifungals targeting the fungal FKBP12-Calcineurin complex LPH and LpxH- compounds synthesized as part of the development of antibiotics targeting bacterial LpxH XDE- compounds synthesized as part of the synthesis of natural product xanthocillin X dimethylether Compound Reference Codes: 2.15: WL-FK5-011 Collected in acetone-d6, 500 MHz NMR 2.16: WL-FK5-012 Collected in acetone-d6, 500 MHz NMR 2.17: WL-FK5-013 Collected in acetone-d6, 500 MHz NMR 2.18: WL-FK5-021 Collected in acetone-d6, 500 MHz NMR 2.19: WL-FK5-023 Collected in acetone-d6, 500 MHz NMR 2.20: WL-FK5-024 Collected in acetone-d6, 500 MHz NMR 2.21: WL-FK5-025 Collected in acetone-d6, 500 MHz NMR 2.22: WL-FK5-027 Collected in acetone-d6, 500 MHz NMR 2.23: WL-FK5-026 Collected in acetone-d6, 500 MHz NMR 2.24: WL-FK5-028 Collected in acetone-d6, 500 MHz NMR 2.25: WL-FK5-029 Collected in acetone-d6, 500 MHz NMR 2.26: WL-FK5-030 Collected in acetone-d6, 500 MHz NMR 2.27: PAD-FK-044 Collected in acetone-d6, 500 MHz NMR 2.28: PAD-FK-042 Collected in acetone-d6, 500 MHz NMR 2.29: PAD-FK-043 Collected in acetone-d6, 500 MHz NMR 2.30: PAD-FK-057 Collected in acetone-d6, 500 MHz NMR 2.31: PAD-FK-041 Collected in acetone-d6, 500 MHz NMR 2.32: PAD-FK-046 Collected in acetone-d6, 500 MHz NMR 2.33: PAD-FK-049 Collected in acetone-d6, 500 MHz NMR 2.34: PAD-FK-053 Collected in acetone-d6, 500 MHz NMR 2.35 and 2.36: PAD-FK-050 Collected in acetone-d6, 500 MHz NMR 2.37: PAD-FK-059 Collected in acetone-d6, 500 MHz NMR 2.38: PAD-FK-070 Collected in acetone-d6, 500 MHz NMR 2.39: PAD-FK-087 Collected in acetone-d6, 500 MHz NMR 2.40: PAD-FK-088 Collected in acetone-d6, 500 MHz NMR 2.44: HJ-FK-007 Collected in acetone-d6, 500 MHz NMR 2.45: HJ-FK-036-2 Collected in acetone-d6, 500 MHz NMR 2.46: HJ-FK-011 Collected in acetone-d6, 500 MHz NMR 2.41: HJ-FK-013 Collected in acetone-d6, 500 MHz NMR 2.47: HJ-FK-010 Collected in acetone-d6, 500 MHz NMR 2.42: HJ-FK-012 Collected in acetone-d6, 500 MHz NMR 2.48: HJ-FK-015 Collected in acetone-d6, 500 MHz NMR 2.43: HJ-FK-019 Collected in acetone-d6, 500 MHz NMR 2.49: PAD-FK-007 Collected in acetone-d6, 500 MHz NMR 2.50: PAD-FK-008 Collected in acetone-d6, 500 MHz NMR 2.51: PAD-FK-013 Collected in acetone-d6, 500 MHz NMR 2.52: PAD-FK-011 Collected in acetone-d6, 500 MHz NMR 2.53: PAD-FK-056 Collected in acetone-d6, 500 MHz NMR 3.33: PAD-LpxH-027-F-121-plus Collected in CDCl3, 500 MHz NMR 3.34: PAD-LpxH-028 Collected in CDCl3, 500 MHz NMR 3.35: PAD-LpxH-040 Collected in acetone-d6, 500 MHz NMR 3.26: PAD-LpxH-042 Collected in CD3OD, 500 MHz NMR 3.27: PAD-LpxH-043-F-33-53 Collected in acetone-d6, 500 MHz NMR 3.39: PAD-LpxH-109 Collected in CDCl3, 400 MHz NMR 3.40: PAD-LpxH-110 Collected in CDCl3, 500 MHz NMR 3.41: PAD-LpxH-112 Collected in CDCl3, 500 MHz NMR 3.28: PAD-LpxH-102-HPLC-test Collected in CD3OD, 500 MHz NMR 3.42: PAD-LpxH-046 Collected in CDCl3, 400 MHz NMR 3.45: PAD-LpxH-052 second column (actually PAD-LpxH-053) Collected in CDCl3, 500 MHz NMR 3.43: PAD-LpxH-058-F-49-56 Collected in CDCl3, 500 MHz NMR 3.29: PAD-LpxH-059 Collected in acetone-d6, 500 MHz NMR 3.58: PAD-LpxH-192 Collected in CDCl3, 500 MHz NMR 3.60: PAD-LpxH-183 Collected in CDCl3, 400 MHz NMR 3.55: PAD-LpxH-202-prep-TLC Collected in acetone-d6, 500 MHz NMR 3.61: AE-LpxH-323 Collected in CDCl3, 500 MHz NMR 3.62: AE-LpxH-324 Collected in CDCl3, 500 MHz NMR 3.56: AE-LpxH-326 Collected in CD3OD, 500 MHz NMR carboxylic acid A AE-LpxH-325 Collected in CD3OD, 500 MHz NMR 3.63: PAD-LpxH-223 Collected in CDCl3, 500 MHz NMR 3.64: PAD-LpxH-225 Collected in CDCl3, 500 MHz NMR 3.71: PAD-LpxH-250 Collected in CDCl3, 400 MHz NMR 3.72: PAD-LpxH-253 Collected in CDCl3, 400 MHz NMR 3.65: PAD-LpxH-255 Collected in CDCl3, 500 MHz NMR 3.66: PAD-LpxH-256 Collected in CDCl3, 500 MHz NMR 3.80: AE-LPH-336 Collected in CDCl3, 500 MHz NMR S1: AE-LPH-338 Collected in CDCl3, 500 MHz NMR 3.85: AE-LPH-340 Collected in CDCl3, 500 MHz NMR 3.81: AE-LPH-373 Collected in CDCl3, 500 MHz NMR S2: AE-LPH-375 Collected in CDCl3, 500 MHz NMR 3.86: AE-LPH-376 Collected in CDCl3, 500 MHz NMR 3.82: PAD-LpxH-291 Collected in CDCl3, 500 MHz NMR S3: PAD-LpxH-293 Collected in CDCl3, 500 MHz NMR 3.87: PAD-LpxH-296 Collected in CDCl3, 500 MHz NMR 3.83: AE-LPH-370 Collected in CDCl3, 500 MHz NMR S4: AE-LPH-372 Collected in CDCl3, 500 MHz NMR 3.88: AE-LPH-374 Collected in CDCl3, 500 MHz NMR 3.84: AE-LPH-334 Collected in CDCl3, 500 MHz NMR S5: AE-LPH-337 Collected in CDCl3, 500 MHz NMR 3.89: AE-LPH-339 Collected in CDCl3, 500 MHz NMR 3.91: AE-LPH-348 Collected in CDCl3, 500 MHz NMR 3.93: AE-LPH-403 Collected in CDCl3, 500 MHz NMR S6: AE-LPH-405 Collected in CDCl3, 500 MHz NMR 3.94: AE-LPH-406 Collected in CDCl3, 500 MHz NMR 3.96: AE-LPH-396 Collected in CDCl3, 500 MHz NMR S7: AE-LPH-400 Collected in CDCl3, 500 MHz NMR 3.97: AE-LPH-402 Collected in CDCl3, 500 MHz NMR S8: PAD-LpxH-511 Collected in CDCl3, 500 MHz NMR 3.99: PAD-LpxH-512 Collected in CDCl3, 500 MHz NMR 3.100: PAD-LpxH-514 Collected in CDCl3, 500 MHz NMR S9: PAD-LpxH-395 Collected in CDCl3, 500 MHz NMR 3.102: PAD-LpxH-397 Collected in CDCl3, 500 MHz NMR 3.103: PAD-LpxH-402 Collected in CDCl3, 500 MHz NMR 3.98: PAD-LpxH-403 Collected in CD3OD, 500 MHz NMR 3.107: PAD-LpxH-172 Collected in DMSO-d6, 500 MHz NMR 3.104: PAD-LpxH-173 Collected in CDCl3, 500 MHz NMR 3.112: PAD-LpxH-418 Collected in CDCl3, 500 MHz NMR S10: PAD-LpxH-420 Collected in CDCl3, 500 MHz NMR 3.113: PAD-LpxH-421 Collected in CDCl3, 500 MHz NMR 3.114: PAD-LpxH-422 Collected in CDCl3, 500 MHz NMR 3.115: PAD-LpxH-412 Collected in CDCl3, 500 MHz NMR 3.117: PAD-LpxH-404 Collected in CDCl3, 400 MHz NMR 3.118: PAD-LpxH-406 Collected in CDCl3, 500 MHz NMR 3.119: PAD-LpxH-408 Collected in CDCl3, 400 MHz NMR 3.108: PAD-LpxH-424 Collected in CDCl3, 500 MHz NMR 3.109: PAD-LpxH-426 Collected in CDCl3, 500 MHz NMR 3.110: PAD-LpxH-429 Collected in CDCl3, 500 MHz NMR 3.124: PAD-LpxH-528 Collected in CDCl3, 500 MHz NMR 3.125: PAD-LpxH-479 Collected in CDCl3, 500 MHz NMR 3.126: PAD-LpxH-529 Collected in CDCl3, 500 MHz NMR 3.127: PAD-LpxH-530 Collected in CDCl3, 500 MHz NMR 3.128: PAD-LpxH-480 Collected in CDCl3, 500 MHz NMR 3.129: PAD-LpxH-531 Collected in CDCl3, 500 MHz NMR 3.130: PAD-LpxH-533 Collected in CDCl3, 500 MHz NMR 3.131: PAD-LpxH-491 Collected in CDCl3, 500 MHz NMR 3.132: PAD-LpxH-534 Collected in CDCl3, 500 MHz NMR 3.133: PAD-LPxH-536 Collected in CD3OD, 500 MHz NMR 3.134: PAD-LpxH-496 Collected in CD3OD, 500 MHz NMR 3.135: PAD-LpxH-537 Collected in CD3OD, 500 MHz NMR 3.136: PAD-LpxH-539 Collected in CD3OD, 500 MHz NMR 3.137: PAD-LpxH-497 Collected in CD3OD, 500 MHz NMR 3.138: PAD-LpxH-540 Collected in CD3OD, 500 MHz NMR 3.120: PAD-LpxH-542 Collected in CD3OD, 500 MHz NMR 2.121: PAD-LpxH-498 Collected in CD3OD, 500 MHz NMR 3.122: PAD-LpxH-543 Collected in CD3OD, 500 MHz NMR 3.140: PAD-LpxH-516 Collected in CDCl3, 500 MHz NMR 3.141: PAD-LpxH-522 Collected in CDCl3, 500 MHz NMR 3.142: PAD-LpxH-535 Collected in CDCl3, 500 MHz NMR 3.144: PAD-LpxH-541 Collected in CD3OD, 500 MHz NMR 3.145: PAD-LpxH-544 Collected in CD3OD, 500 MHz NMR 3.123: PAD-LpxH-545 Collected in CD3OD, 500 MHz NMR 3.146: PAD-LpxH-111 Collected in CDCl3, 500 MHz NMR 3.147: AE-LPH-454 Collected in CDCl3, 500 MHz NMR 3.152: AE-LPH-243 Collected in CDCl3, 500 MHz NMR 3.148: AE-LPH-244 Collected in CD3OD, 500 MHz NMR 3.149: AE-LPH-245 Collected in CDCl3, 500 MHz NMR 3.154: PAD-LpxH-064 Collected in CDCl3, 500 MHz NMR 3.150: PAD-LpxH-096 Collected in CDCl3, 500 MHz NMR 3.151: PAD-LpxH-069 Collected in CDCl3, 500 MHz NMR 3.158: PAD-LpxH-365 Collected in DMSO-d6, 500 MHz NMR 3.159: PAD-LpxH-367 Collected in DMSO-d6, 500 MHz NMR 3.160: PAD-LpxH-374 Collected in DMSO-d6, 500 MHz NMR 3.161: PAD-LpxH-375 Collected in CDCl3, 500 MHz NMR 3.162: PAD-LpxH-370 Collected in DMSO-d6, 500 MHz NMR 3.163: PAD-LpxH-380-F-20-51 Collected in CDCl3, 500 MHz NMR 3.155: PAD-LpxH-385 Collected in CD3OD, 500 MHz NMR A.5: PAD-XAN-036-F24-29 Collected in CDCl3, 400 MHz NMR A.3: PAD-XAN-037 Collected in CDCl3, 400 MHz NMR A.6: PAD-XAN-038 Collected in CDCl3, 400 MHz NMR A.7: PAD-XAN-040 Collected in CDCl3, 400 MHz NMR A.8 PAD-XAN-052-third-column Collected in CDCl3, 400 MHz NMR A.9: PAD-XAN-053 Collected in CDCl3, 400 MHz NMR A.2: PAD-XAN-054 Collected in CDCl3, 400 MHz NMR A.13: PAD-XAN-074 Collected in CDCl3, 400 MHz NMR ------------------------- USE and ACCESS INFORMATION -------------------------- Data License: CC0 Other Rights Information: n/a To cite the data: Dome, P. A., Hong, J., Jang, H., Ennis, A., & Lim, W. Y. (2024). NMR Data from: Development of Anti-Infectives Targeting Bacterial LpxH or Fungal FKBP12-Calcineurin. Duke Research Data Repository. https://doi.org/10.7924/r48p67v57