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help with chemical shifts and NMR in Organic Chem? help with chemical shifts and NMR in Organic Chem?
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NMR processing:
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NMR assignment:
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Side-chains:
UNIO ATNOS-Ascan
NOEs:
UNIO ATNOS-Candid
UNIO Candid
ASDP
Structure from NMR restraints:
Ab initio:
GeNMR
Cyana
XPLOR-NIH
ASDP
UNIO ATNOS-Candid
UNIO Candid
Fragment-based:
BMRB CS-Rosetta
Rosetta-NMR (Robetta)
Template-based:
GeNMR
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Refinement:
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Structure from chemical shifts:
Fragment-based:
WeNMR CS-Rosetta
BMRB CS-Rosetta
Homology-based:
CS23D
Simshift
Torsion angles from chemical shifts:
Preditor
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Secondary structure from chemical shifts:
CSI (via RCI server)
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MICS caps, β-turns
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Flexibility from chemical shifts:
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Interactions from chemical shifts:
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Chemical shifts re-referencing:
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UNIO Shiftinspector
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CheckShift
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NMR model quality:
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Chemical shifts:
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Vasco
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RDCs:
DC
Anisofit
Pseudocontact shifts:
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Protein geomtery:
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What-If
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MolProbity
SAVES2 or SAVES4
Vadar
Prosa
ProQ
MetaMQAPII
PSQS
Eval123D
STAN
Ramachandran Plot
Rampage
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Verify_3D
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NMR spectrum prediction:
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MestReS
V-NMR
Flexibility from structure:
Backbone S2
Methyl S2
B-factor
Molecular dynamics:
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Chemical shifts prediction:
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Shiftx2
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Camshift
CH3shift- Methyl
ArShift- Aromatic
ShiftS
Proshift
PPM
CheShift-2- Cα
From sequence:
Shifty
Camcoil
Poulsen_rc_CS
Disordered proteins:
MAXOCC
Format conversion & validation:
CCPN
From NMR-STAR 3.1
Validate NMR-STAR 3.1
NMR sample preparation:
Protein disorder:
DisMeta
Protein solubility:
camLILA
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camGroEL
Zyggregator
Isotope labeling:
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Solid-state NMR:
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Old 06-18-2005, 05:30 AM
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Default Answered: help with chemical shifts and NMR in Organic Chem?
What would my skeletal structure look like if I have C4 H7 ClO2Singlet @ 6.17 ppmQuartet @ 2.29 ppmTriplet @1.14 ppmPlease help....I'm new at this and have homework due in a few hours...the professor kind of put us on a crash course and the text does not help much!Thanks for anything you can contribute
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Best Answer - Posted by Dr OChem0949
CH3CH2CO2CH2ClEven though you left off the integral, this will work. Triplet and quartet means two and three adjacent hydrogens. That means there are two hydrogen left to place on a single carbon, a CH2. It must be attached to an oxygen because it is shifted so far downfield. No more hydrogens and a missing C=O group. Place it between the CH2 and the OCH2Cl.

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Old 06-18-2005, 05:30 AM
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Default help with chemical shifts and NMR in Organic Chem?
CH3CH2CO2CH2ClEven though you left off the integral, this will work. Triplet and quartet means two and three adjacent hydrogens. That means there are two hydrogen left to place on a single carbon, a CH2. It must be attached to an oxygen because it is shifted so far downfield. No more hydrogens and a missing C=O group. Place it between the CH2 and the OCH2Cl.

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