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    Draw-Name-Predict-Process - ACD Software Package PDF

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    Srinivas Pulimamidi
    This document provides an overview of foundational chemistry software tools for drawing chemical structures, generating IUPAC names, predicting NMR spectra, and processing analytical data. Key features include the ability to draw molecules and reactions, generate IUPAC names according to naming rules, calculate NMR properties and predict 1D and 2D NMR spectra, and import data from analytical instruments for processing.

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    Download as PDF, TXT or read online from Scribd

    Draw-Name-Predict-Process - ACD Software Package PDF

    Uploaded by

    Srinivas Pulimamidi
    23 views2 pages
    This document provides an overview of foundational chemistry software tools for drawing chemical structures, generating IUPAC names, predicting NMR spectra, and processing analytical data. Key features include the ability to draw molecules and reactions, generate IUPAC names according to naming rules, calculate NMR properties and predict 1D and 2D NMR spectra, and import data from analytical instruments for processing.

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    Draw-Name-Predict-Process_ACD software package.pdf

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    This document provides an overview of foundational chemistry software tools for drawing chemical structures, generating IUPAC names, predicting NMR spectra, and processing analytical data. Key features include the ability to draw molecules and reactions, generate IUPAC names according to naming rules, calculate NMR properties and predict 1D and 2D NMR spectra, and import data from analytical instruments for processing.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    23 views2 pages

    Draw-Name-Predict-Process - ACD Software Package PDF

    Uploaded by

    Srinivas Pulimamidi
    This document provides an overview of foundational chemistry software tools for drawing chemical structures, generating IUPAC names, predicting NMR spectra, and processing analytical data. Key features include the ability to draw molecules and reactions, generate IUPAC names according to naming rules, calculate NMR properties and predict 1D and 2D NMR spectra, and import data from analytical instruments for processing.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    of 2

    All the Foundational Chemistry

    Software Tools You Need


    Chemical Drawing IUPAC Nomenclature

    3-methoxy-17-(prop-2-en-1-yl)-5a-7,
    8-didehydro-4,
    5-epoxymorphinan-6a-ol

    NMR Prediction Analytical Data Processing


    CNMR
    13

    2D NMR

    1
    HNMR

    Draw molecular structures, Generate systematic names for


    schema, reactions, and more your drawn structure
    • Draw chemical structures including organics, • Generate chemical names for structures according
    biological molecules, organometallics, and polymers to IUPAC rules

    • Advanced structure drawing is available including • Support for naming organic, biochemical, and
    biotransformation maps, Lewis Structures, Markush inorganic structures
    structures, and more • Generate names in English, German or French
    • Create comprehensive reports and publication ready
    figures

    CH3 Molecular Formula: C20H23NO3


    Formula Weight: 325.40152
    O Composition: C(73.82%) H(7.12%)
    Draw Chemical Structure N(4.30%) O(14.75%)
    Molar Refractivity: 91.88 ± 0.4 cm3 Calculate Molecular
    Molar Volume: 250.3 ± 5.0 cm3
    O H Parachor: 690.1 ± 6.0 cm3 Properties
    S Index of Refraction: 1.655 ± 0.03
    R RR N Surface Tension: 57.8 ± 5.0 dyne/cm
    Display Sterodescriptors CH2 Density: 1.30 ± 0.1 g/cm3
    Dielectric Constant: Not available
    HO S Polarizability: 36.42 ± 0.5 10-24cm3
    RDBE: 10
    3-methoxy-17-(prop-2-en-1-yl)-5a-7,8-didehydro-4, Monoisotopic Mass: 325.167794 Da
    5-epoxymorphinan-6a-ol Nominal Mass: 325 Da
    Generate: Average Mass: 325.4015 Da
    COc1ccc2C[C@H]3N(CC[C@@]45[C@H]3C=C[C@H] M+: 325.167245 Da
    (O)[C@@H]4Oc1c25)CC=C M-: 325.168342 Da
    • IUPAC Name [M+H]+: 326.17507 Da
    InChI=1S/C20H23NO3/c1-3-9-21-10-8-20-13-5-6-15(22) [M+H]-: 326.176167 Da
    • SMILES Notation 19(20)24-18-16(23-2)7-4-12(17(18)20)11-14(13)21/h3-7,
    13-15,19,22H,1,8-11H2,2H3/t13-,14+,15-,19-,20-/m0/s1
    [M-H]+:
    [M-H]-:
    324.15942 Da
    324.160517 Da
    • InChI String
    Predict 1H and 13
    C NMR spectra from your structure

    • Calculate NMR chemical O

    shifts and scalar coupling N


    NH
    O
    constants for 1H, 13
    C, 15
    N, 19
    F, HO P O N N NH2
    O
    and 31
    P nuclei OH

    • Predict 2D NMR spectra OH F

    (HSQC, HSQC-TOCSY, HMBC,


    COSY, and more)
    13
    C NMR
    • Verify the match between a
    structure and experimental
    NMR data set

    • Calculate the most accurate


    NMR signals with neural
    network and HOSE code 1
    H NMR
    algorithms

    Process, interpret, analyze, and review all analytical data in one interface

    • Import and process data from Cl 3


    13 5
    1
    virtually all major instrument
    6 2
    14 Cl
    vendors 23 O
    4
    O19

    22 7 17 20
    9 8
    • Conveniently work with any H3C O CH3
    25 O 18 21
    24
    11 10
    analytical technique (NMR, H3 C NH CH3
    1
    H NMR
    15 12 16
    LC/UV/MS, GC, IR, Raman,
    etc.) in one interface

    • Easily record analyses


    13
    C NMR
    in a report, notebook, or
    manuscript using native or
    customized templates Chrom

    MS

    Contact Us for More Information

    www.acdlabs.com 1 800 304 3988 (US and Canada)


    [email protected]
    @ACDLabs +44 (0) 1344 668030 (Europe)
    A registered trademark of Advanced Chemistry Development, Inc. (ACD/Labs) Spectrus is a registered trademark of Advanced Chemistry Development, Inc. (ACD/Labs)

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