Introduction to CH-NMR-NP system
The 13C/1H-NMR database for natural products [CH-NMR-NP] is mainly composed of natural products that were published in major journals in the years between 2000 and the spring of 2014.
For a natural product to be included in the database, complete 13C-NMR data was a strict precondition.
No such precondition was set for 1H and as a result some compounds show incomplete 1H-NMR data.
As it concerns a database, CH-NMR-NP lacks completeness.
Natural products from published papers and 926 natural product-related compounds from SDBS-NMR were combined to create a 13C/1H-NMR database of approximately 30,500 natural products.
The JEOL RESONANCE Inc. nor Dr. Hayamizu assume no responsibility whatsoever for any direct or indirect damage, loss, prejudice or emotional distress caused by use of 'CH-NMR-NP'.
Please note that required information (name, affiliation, country, email) has to be submitted once to use all functions.
NMR Database Search
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Welcome to CH-NMR-NP
13C and 1H NMR Database of Organic Natural Products
CH-NMR-NP is a 13C and 1H NMR database of organic natural products compiled from published papers.
The building began in May, 2002 and completed in 2014.
The data are mainly compiled from papers in the following research journals issued from 2000 to spring in 2014.
With addition of 926 compounds related with natural product from SDBS-NMR,
the total number of the data included in CH-NMR-NP is 30,500.
Journals from which data were compiled
- Chem. Pharm. Bull.
- J. Antibiotics
- Tetrahedron + Tetrahedron Letters.
- J. Natural Products
- Phytochemistry + Phytochem. Lett.
- J. Org. Chem. + Eur. J. Org. Chem.
- Magn. Reson. Chem.
- Organic Letters
The principles of data inclusion
- The chemical shift tables of 1H and 13C data were described.
- The chemical structure was clearly drawn.
- The name and molecular formula (consistent with the chemical structure) were given.
- No obvious errors were found in the original literature source.
- The compounds were judiciously selected so as not to overlap similar compounds with similar NMR spectra.
As the results, the database does not include every compound that appeared in the above journals.
Chemical Structure with Assignment
- Chemical structure was drawn by using an ISIS_Draw.
- The numbering at the carbon positions corresponds to the 1H and 13C chemical shifts.
To obtain 1:1 correspondence between the carbon position and the chemical shift,
the different numbers are given for each carbon except for equivalent carbons.
- When the carbons in a long alkyl chain give the same chemical shifts, the same number may be given.
For numbering the carbons, alphabets, Greek characters, or symbols like 1' and 1'' are
all converted to figures. The order of the numbering is followed to the authors.
NMR Spectral Data
For each carbon in the chemical structure, following data are given.
- 13C Chemical shift.
- Number of hydrogen atoms attached ( C, CH, CH2 and CH3 )
- 1H Chemical shift.
- 1H Splitting information.
- 13C Assignment exchangeable, if any.
- Number of equivalent carbons.
NMR Measurement Conditions
"Solvent" is the solvent for the measurement. If the solvent is not described, the data is empty.
The specified conditions of temperature or pH are included.
- "1H Frequency" is the measuring frequency for 1H NMR spectrum.
"Shift Ref." is the chemical shift references for 1H and 13C spectra given by authors.
TMS is the internal reference of tetramethylsilane.
The solvent shifts for the references were given in ppm unit for "1H / 13C" shifts.
- "Name" is the compound name given by the authors in the literature.
- "Molecular Formula" is molecular formula derived from the chemical structure of SIS/Base.
- "Molecular Weight" is the molecular formula calculated from the chemical structure by ISIS/Base.
- "Characteristic" is taken from the description of the literature to classify the natural compound.
- "Chemical Name" is the full chemical name in the literature including IUPAC name.
- "CAS Registry No." is CAS registry number.
"NP No." is given for an organic natural compound.
The same number is given if the spectra were measured by different solvents or different conformers.
"Spectral Key" is the spectral key for carbon and proton NMR spectra.
When the measuring conditions (like different solvents, temperatures and conformers) were
different, a compound may have two or more CHS numbers.
- "Source" is the origins of the compound taken from.
- "Remarks" are taken from the authors' description.
- "Reference" is the literature from which the data are compiled.
- "Comments" are the compiler's comments.
The distribution, by the carbon number, of the organic natural compounds compiled in CH-NMR-NP is shown in the graph below.
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