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beilstein/crossfire
https://www-jmg.ch.cam.ac.uk/cil/beilstein.html6 May 2024: university of cambridge. beilstein/crossfire. Beilstein. This page is now obsolete. Beilstein is available to all UK academic institutions. The service runs from Manchester. New users should read the registration information. The software and -
Hydrogen-bond stabilization in oxyanion holes
https://www-jmg.ch.cam.ac.uk/publications/C2OB06717J.html6 May 2024: university of cambridge. Hydrogen-bond stabilization in oxyanion holes. How best to stabilise oxyanions with hydrogen bonds? The usual diagram for this shows a flat structure. Enzymes, however, prefer to place the hydrogen bonds at ninety degrees to -
norbornane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/norbornane.html6 May 2024: university of cambridge. norbornane. SMILES. [C@H]12CC[C@@H](C2)CC1. Canonical SMILES. C1CC2CCC1C2. InChI. InChI=1/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2/t6-,7-. -
cyclohexene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexene.html6 May 2024: university of cambridge. cyclohexene. SMILES. C1C=CCCC1. Canonical SMILES. C1CCC=CC1. InChI. InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2. -
reverse polish notation
https://www-jmg.ch.cam.ac.uk/cil/SGTL/rpn.html6 May 2024: university of cambridge. reverse polish notation. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Reverse Polish Notation. Reverse Polish -
ISIS/draw and ISIS/base
https://www-jmg.ch.cam.ac.uk/cil/SGTL/MDL/mdl.html6 May 2024: university of cambridge. ISIS/draw and ISIS/base. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. ISIS/Draw and ISIS/Base. ISIS/Draw may be -
adamantane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/adamantane.html6 May 2024: university of cambridge. adamantane. SMILES. C1(C2)CC(CC2C3)CC3C1. Canonical SMILES. C1C2CC3CC1CC(C2)C3. InChI. InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+. -
maestro
https://www-jmg.ch.cam.ac.uk/cil/maestro.html6 May 2024: university of cambridge. maestro. Documentation as PDF files in the directory: /usr/glea/schrodinger/docs/maestro5/pdf/. Maestro is a graphical user interface to both MacroModel and Jaguar. It is started by typing:. maestro. This command creates a -
cyclopentane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclopentane.html6 May 2024: university of cambridge. cyclopentane. SMILES. C1CCCC1. Canonical SMILES. C1CCCC1. InChI. InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2. AuxInfo=1/0/N:1,2,5,3,4/E:(1,2,3,4,5)/rA:5nCCCCC/rB:s1;s2;s3;s1s4;/rC:-.4125,-.6348,0;.4125,-.6348,0;.6674,.1498,0;0,.6348,0; -
decalin (cis)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cisdecalin.html6 May 2024: university of cambridge. decalin (cis). SMILES. [H][C@@]12[C@@](CCCC2)([H])CCCC1. Canonical SMILES. C1CCC2CCCCC2C1. InChI. InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+. -
#sketchBINOL
https://www-jmg.ch.cam.ac.uk/publications/sketchBINOL.html6 May 2024: university of cambridge. sketchBINOL. How best to sketch BINOL, and BINOL-derived catalysts, to illustrate how its shape can transfer stereogenic information to substrates? The above diagram is consistent with the view of BINOL we have used in:. 2005 -
american chemical society
https://www-jmg.ch.cam.ac.uk/data/c2k/cj/acs.html6 May 2024: university of cambridge. american chemical society. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
cycloheptane (conformation one)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cycloheptane.html6 May 2024: university of cambridge. cycloheptane (conformation one). SMILES. C1CCCCCC1. Canonical SMILES. C1CCCCCC1. InChI. InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2. AuxInfo=1/0/N:1,2,7,3,6,4,5/E:(1,2,3,4,5,6,7)/rA:7nCCCCCCC/rB:s1;s2;s3;s4;s5;s1s6;/rC:-.7127,.5376 -
COMM
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/comm.html6 May 2024: university of cambridge. COMM. COMM. COMM. introduces a comment. The rest of the line is ignored. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the written permission of the author. -
Dolabriferol
https://www-jmg.ch.cam.ac.uk/publications/anie201109080.html6 May 2024: university of cambridge. Dolabriferol. In 1996, we predicted that it should be possible to make dolabriferol by this pathway, after a computational analysis of the many competing processes that could result from the rearrangement (Org. Lett. 2005, 7, -
INVT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/invt.html6 May 2024: university of cambridge. INVT. INVT. This command takes no arguments. It inverts a whole molecule by negating the Z-coordinate. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the written -
DATM
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/datm.html6 May 2024: university of cambridge. DATM. DATM. DATM a. Delete atom number a. This command contains no checks for consistency in the resulting structure. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied -
DATT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/datt.html6 May 2024: university of cambridge. DATT. DATT. DATT a. Delete all atoms of type a. This command contains no checks for consistency in the resulting structure. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied -
CATM
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/catm.html6 May 2024: university of cambridge. CATM. CATM. CATM a b. Change atom number a to atom type b. A list of MacroModel atom types is available. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the -
Instructions for the calculation of CP3
https://www-jmg.ch.cam.ac.uk/tools/nmr/instructions.html6 May 2024: university of cambridge. CP3 calculation. How do I calculate CP3? CP3 is a parameter which helps to assign structure and stereochemistry by comparing experimental and calculated NMR spectra. The calculation of CP3 is a three step process:. Enter
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