Database Name - SPECINFO - Spectral Database Information System Description - SPECINFO contains spectral data for a representative section of organic chemistry, including organometallic substances. For each compound, NMR, IR, and/or mass spectra are given. The information includes experimental conditions, e.g., instrument, solvent and temperature, and bibliographic information. For NMR spectra, coupling constants and relaxation times are included, if available. In addition to the spectral data for each compound, the following information on substance identification is given: SPECINFO Registry Number, molecular formula, molecular weight, and chemical name. For some records, CAS Registry Numbers (R) are available. The database is in English. SPECINFO also contains the following data generation packages, which can be started with the Messenger (R) RUN command: CHESS to search for chemical structures identical or similar to a structure query (structure code similarity search); COUPCAL for estimation of coupling constants from a structure query; EDSPEC, a pectrum editor to modify existing spectra or create new spectra to be searched with GETSPEC; GETSPEC to search for spectra similar to a structure query; SPECAL for estimation of NMR-spectroscopic information from a from a structure query. Subject - dentification of Substance; Spectroscopic Information; 13C-NMR; 17O-NMR; 19F-NMR; 31P-NMR; 15N-NMR; IR; MS File Data - More than 152,500 compounds (10/96); more than 80,000 13C-NMR spectra (10/95); more than 1750 19F-NMR (10/96); more than 850 15N-NMR (10/96); more than 670 17O-NMR (10/96); more than 1930 31P-NMR spectra (10/96); more than 17,070 IR spectra (10/96); more than 65,900 mass spectra (10/96); updated irregularly; automatic current-awareness searches are not available Language - ENGLISH User Aids - Online With Numeric Files User Guide; Online Helps (HELP DIRECTORY lists all help messages available); STNGUIDE; NUMERIGUIDE Producer - Chemical Concepts GmbH P.O. Box 100202 W-6940 Weinheim F.R. Germany Copyright Holder Phone: (+49) 6201/606-345 Supplier - Chemical Concepts GmbH P.O. Box 100202 W-6940 Weinheim F. R. Germany Phone: (+49) 6201/606-435 Search Fields: There are no fields that allow left truncation in this file. | | | SEARCH FIELD NAME | SEARCH | SEARCH | DISPLAY | CODE | EXAMPLE | CODES ============================+=========+===============+============= Substance Identification | | | Basic Index (contains single|None (or |S STEREOISOMER#|SRN, CN, MF, words from CN, NMR.NTE, |/BI) | |RN, IR.NTE, IR.NTE, MS.NTE, as well as | | |NMR.NTE, molecular formulas, and | | |MS.NTE SPECINFO and CAS Registry | | | Numbers) (1) | | | Accession Number (SPECINFO |/SRN |S STCC-10007-94|AN, SRN Registry Number) | |5/SRN | Atom Count (2) |/ATC |S 3/ATC |Not displayed Chemical Name |/CN |S HYDROCYANIC A|CN | |CID/CN | Chemical Name Segment |/CNS |S ACID/CNS |CN Element Count (total) (2) |/ELC |S 8/ELC |Not displayed Element Count (2) |/Element |S 5/BR |Not displayed |Symbol | | Element Ratio (2,3) |/ELR.XX |S 2E-1/ELR.NO |Not displayed Element Symbol |/ELS |S C/ELS AND F/E|Not displayed | |LS | Field Availability (4) |/FA |S ONMR/FA |FA Molecular Formula |/MF |S C11 H8 F6/MF |MF | |S C11H8F6/MF | Molecular Weight (2) |/MW (/FW)|S 50-55/MW |MW Periodic Group |/PG |S A1/PG |Not displayed (1) is C, F, N, O, or P. (2) Numeric search field that may be searched with numeric operators or ranges. (3) Ratio of elements C, H, N, and O in a molecular formula. (4) D FA displays the field codes and their occurrences. Properties: | | | | PROPERTY |DFLT | SEARCH | SEARCH |DISPLAY SEARCH FIELD NAME |UNIT | CODE | EXAMPLE | CODES ==========================+=====+========+================+======== NMR SPECTRAL DATA | | | | Conversion Shift (1,2) |ppm |/NMR.|S 1.88/CNMR.CS |NMR | |CS | | Coupling Constant (1,2) |Hz |/NMR.|S 100-102/CNMR.C|COUP | |CC |C | Coupling Nucleus (1) |- |/NMR.|S O/CNMR.NUC |COUP | |NUC | | Instrument (1) |- |/NMR.|S BRU. WP-200/CN|NMR | |INS |MR.INS | Intensity (relative) (1,2)|none |/NMRS|S 9/CNMRS.IN |NMRS | |.IN | | Line (1,2,3) |none |/NMRS|S 127.0 D 1/CNMR|NMRS | |.LIN |S.LIN | Multiplicity (1) |- |/NMRS|S 80-85/CNMRS.PP|NMRS | |.MUL |(S)T/CNMRS.MUL | Note (1) |- |/NMR.|S ABSORPTION/CNM|NMR | |NTE |R.NTE | Peak Position (1,2) |ppm |/NMRS|S 80-82/CNMRS.PP|NMRS | |.PP | | Relaxation Time (1,2) |s |/NMRS|S 62-63/CNMRS.RT|NMRS | |.RT | | Reference (1) |- |/NMR.|S DUDDECK/CNMR.R|NMR | |REF |EF | Solvent (1) |- |/NMR.|S CD3OD/CNMR.SOL|NMR | |SOL | | Spectrum Number (1) |- |/NMR.|S CNCC-10007-516|NMR | |NR |/CNMR.NR | Standard (1) |- |/NMR.|S CS2/CNMR.STD |NMR | |STD | | Temperature (1,2) |K |/NMR.|S 298/CNMR.T |NMR | |T | | VCH Number (1) |- |/NMR.|S 100040/CNMR.VC|NMR | |VCH |H | IR SPECTRAL DATA | | | | Band Width (2) |cm**-|/IRS.BDW|S L1(S)5-15/IRS.|IRS |1 | |BDW | Instrument |- |/IR.INS |S BRU. IFS 112/I|IR | | |R.INS | Intensity (2) |% |/IRS.IN |S 2935-2938/IRS.|IRS | | |PP(S)57/IRS.IN | Intensity (absolute) (2) |none |/IR.IN |S 3-3.2/IR.IN |IR Note |- |/IR.NTE |S PU/IR.NTE(L)10|IR | | |0/IR.NTE | Peak Position (2) |cm**-|/IRS.PP |S 2935-2938/IRS.|IRS |1 | |PP | Reference |- |/IR.REF |S 1990/IR.REF |IR Sample Form |- |/IR.SPF |S MULL/IR.SPF |IR Spectrum Number |- |/IR.NR |S MPCC-10033-662|IR | | |/IR.NR | VCH Number |- |/IR.VCH |S 500/IR.VCH |IR MS SPECTRAL DATA | | | | Base Peak (2) |m/2 |/MS.BS |S 28-30/MS.BS |MS Base Peak Intensity (2) |none |/MS.BSI |S 99.98/MS.BSI |MS Intensity (2) |none |/MSS.IN |S 3.98-4.01/MSS.|MSS | | |IN | Ionization Mode |- |/MS.IOM |S "EI+"/MS.IOM |MS Nominal Mass (2) |none |/MS.NOM |S 30-40/MS.NOM |MS Peak Position (2) |m/2 |/MSS.PP |S 4-10/MSS.PP |MSS Spectrum Number |- |/MS.NR |S LMCM-10434-118|MS | | |/MS.NR | (1) is C, F, N, O, or P. (2) Numeric search field that may be searched with numeric operators or ranges. (3) Simplified query input for NMRS.PP(S)NMRS.MUL(S)NMRS.IN Display Fields: Any combination of display fields and formats may be used to display or print answers. Multiple codes must be separated by commas or spaces. The fields are displayed or printed in the order requested. The default format in SPECINFO is the dynamic display format QRD (Query Related Data), providing information on identification of substance (IDE) plus those display fields in which the search term appears (HIT). All predefined formats are listed in an hierarchical order, whereby the indented subformats are included in the previous format. | | FORMAT | CONTENT | EXAMPLES ========+==================================+============ AN |Accession Number |D AN CN |Chemical Name |D 1,10 CN MF |Molecular Formula |D 1-5 MF MW |Molecular Weight |D MW RN |CAS Registry Number |D 1 10 RN SRN |SPECINFO Registry Number |D SRN STR |Chemical Structure Image |D STR UP |Update Date |D UP ALL |All Data |D ALL |(IDE, ALL, ALLIR, ALLMS) (1) | IDE |Identification of Substance |D L1 IDE |(SRN, RN, MF, MW, CN, STR) | ALL |All information available about |D ALLC |NMR (1) (NMR, NMRS, | |NMRS.GSP (2), COUP) | NMR |NMR Spectral Data (1) |D L2 CNMR NMRS |NMR Spectrum (1) |D ONMRS NMRS.|NMR Graphical Spectrum (1,2) |D ONMRS.GSP GSP | | COUP |Coupling Constants (1) |D L1 COUPC ALLIR |All information available about IR|D ALLIR |(IR, IRS, IRS.GSP (2) ) | IR |IR Spectral Data |D L1 IR IRS |IR Spectrum |D IRS IRS.GSP |IR Graphical Spectrum (2) |D L1 IRS.GSP ALLMS |All information available about MS|D ALLMS |(MS, MSS, MSS.GP (2)) | MS |MS Spectral Data |D MS MSS |Mass Spectrum |D MSS MSS.GSP |MS Graphical Spectrum (2) |D MSS.GSP QRD |Query related data (default) |D QRD L1 |(IDE HIT) | TRIAL |SRN, RN, MF, MW, FA |D TRI L3 HIT |Information unit containins hit |D HIT L2 |terms | OCC |Information units containing hit |D OCC L5 |terms and the number of times they| |occur | (1) is C, F, N, O, or P. (2) The .GSP formats only display on graphics terminals (Type 2). Features: SELECT Fields The SELECT command is used to create E-numbered lists of terms taken from the specified field in an answer set. (he SORT command is not valid in this file.) Field Name Field Code (1) CAS Registry Number RN Chemical Name CN Molecular Formula MF (default) SPECINFO Registry Number SRN (1) HIT may be used to restrict terms extracted to terms that match the search expression used to create the answer set, e.g., SEL HIT MF. Sample Records DISPLAY MS Spectrum Number (.NR) : LMCM-94158-701 Instrument (.INS) : not reported Basis Peak (.BS) : 29.00 Base Peak Int. (.BSI) : 99.99 Nominal Mass (.NOM) : 280 Ion. Mode (.IOM) : EI+ DISPLAY MSS.GSP MS graphical spectra displays here on graphics terminal DISPLAY ALL SPECINFO Reg. No. (SRN) : STCC-22449-002 CAS Registry No. (RN) : 75-89-8 Molecular Formula (MF) : C2 H3 F3 O1 Molecular Weight (MW) : 100.04 Chemical Name (CN) : 2,2,2-TRIFLUOROETHANOL Ethanol, 2,2,2-trifluoro- 5F 6O - - - - 4F- -2C- -1C - - 3F 13C-NMR Data : -------------- Spectrum Number (.NR) : CNCC-80146-345 VCH Number (.VCH) : 62570 Instrument (.INS) : Bru. WH-90 Solvent (.SOL) : CDCl3 Standard (.STD) : TMS Temperature (.T) : ambient Literat. Ref. (.REF) : BRUKER 13-C DATA BANK VOL.1NMR SPECTRA Note (.NTE) : S 9456> 13C-NMR Spectrum : ------------------ Atom No. ! Peak Pos. ! Multipl. ! Intens. ! .PP ! .MUL ! .IN ! (ppm) ! ! ==========+===========+==========+========= 1 ! 61.40 ! T ! 1 2 ! 125.10 ! S ! 1 CNMRS.GSP displays here on graphics terminal 13C-NMR Coupling Data : ----------------------- Atom No. ! Coupling ! Coupling ! Coupling ! Atom No. ! Nucleus ! Constant ! ! .NUC ! .CC ! ! ! (Hz) ==========+==========+==========+========== 2 ! 3 ! F ! 278.0 2 ! 4 ! F ! 278.0 2 ! 5 ! F ! 278.0 1 ! 3 ! F ! 35.3 1 ! 4 ! F ! 35.3 1 ! 5 ! F ! 35.3 Infrared Data : --------------- Spectrum Number (.NR) : MPCC-26750-713 Instrument (.INS) : Bruker IFS 85 Sample Form (.SPF) : Film Resolution (.RES) : 2 Abs. Intens. (.IN) : 1.4450 Literat. Ref. (.REF) : Chemical industry (1989) Note (.NTE) : Pu: L.V.L.V.V. Infrared Spectrum : ------------------- Peak Pos. ! Band Width ! Intensity .PP ! .BDW ! .IN (cm**-1) ! (cm**-1) ! ( % ) ==========+============+=========== 3632.7 ! 48 ! 4.9 3362.7 ! 280 ! 35.9 2961.5 ! 44 ! 8.0 2889.2 ! 100 ! 4.0 1634.6 ! 64 ! 0.8 1455.2 ! 44 ! 12.1 1415.7 ! 30 ! 15.8 1374.2 ! 60 ! 9.0 1279.7 ! 30 ! 99.9 1164.9 ! 56 ! 97.0 1149.5 ! 36 ! 97.0 1086.8 ! 32 ! 61.4 946.0 ! 14 ! 42.3 829.3 ! 12 ! 22.0 663.5 ! 11 ! 36.3 547.8 ! 7 ! 13.0 533.3 ! 12 ! 2.3 418.5 ! 14 ! 3.0 IRS.GSP displays here on a graphics terminal 17O-NMR Data : -------------- Spectrum Number (.NR) : ONCC-68269-633 Instrument (.INS) : SF = 100 MHz Solvent (.SOL) : Neat liquid Standard (.STD) : not reported Temperature (.T) : ambient Literat. Ref. (.REF) : J.ORG.CHEM.,44,1183(1979) Note (.NTE) : >#UNIW 709, Broad-band decoupling (BB) 17O-NMR Spectrum : ------------------ Atom No. ! Peak Pos. ! Intens. ! .PP ! .IN ! (ppm) ! ==========+===========+========= 6 ! -23.59 ! 1 ONMRS.GSP displays here on a graphics terminal