NMR chemical shift reference compound

Any compound that produces a peak used to reference an NMR spectrum during data pre-processing.

ChEBI ID: 228364

Members (27)

Member	Definition	Class
1,4-dioxane	A dioxane with oxygen atoms at positions 1 and 4.	1,4-dioxane
3-(trimethylsilyl)propanesulfonic acid		1-Propanesulfonic acid, 3-(trimethylsilyl)- (sodium salt)
3-(trimethylsilyl)propionic acid	An organosilicon compound that is propionic acid substituted at position 3 by a trimethylsilyl group. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O).	3-(trimethylsilyl)propionic acid
acetonitrile	A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group.	acetonitrile
ammonium bromide	An ammonium salt composed of ammonium and bromide ions in a 1:1 ratio.	ammonium bromide
ammonium hydroxide	An azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms.	ammonia
benzotrifluoride	A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.	(trifluoromethyl)benzene
boron trifluoride		boron trifluoride
fluorine		difluorine
fluorobenzenes	The simplest member of the class of monofluorobenzenes that is benzene carrying a single fluoro substituent.	monofluorobenzene
hexafluoroacetone	A ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups.	hexafluoroacetone
hexafluorobenzene	A member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine.	hexafluorobenzene
hydrofluoric acid	A diatomic molecule containing covalently bonded hydrogen and fluorine atoms.	hydrogen fluoride
morpholine	An organic heteromonocyclic compound whose six-membered ring contains four carbon atoms and one nitrogen atom and one oxygen atom that lies opposite to each other; the parent compound of the morpholine family.	morpholine
nitromethane	A primary nitroalkane that is methane in which one of the hydrogens is replace by a nitro group. A polar solvent (b.p. 101 degreeC), it is an important starting material in organic synthesis. It is also used as a fuel for rockets and radio-controlled models.	nitromethane
phosphoric acid	A phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom.	phosphoric acid
potassium fluoride	A fluoride salt having K+ as the counterion.	potassium fluoride
pyridine	An azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines.	pyridine
sodium acetate, anhydrous		sodium acetate
sodium nitrate	The inorganic nitrate salt of sodium.	sodium nitrate
sulfur hexafluoride	A sulfur coordination entity consisting of six fluorine atoms attached to a central sulfur atom. It is the most potent greenhouse gas currently known, with a global warming potential of 23,900 times that of CO2 over a 100 year period (SF6 has an estimated lifetime in the atmosphere of between 800 and 3,000 years).	sulfur hexafluoride
tetramethylsilane	An organosilicon compound that is silane in which the hydrogens have been replaced by methyl groups.	tetramethylsilane
trichlorofluoromethane	A one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom.	trichlorofluoromethane
trifluoroacetic acid	A monocarboxylic acid that is the trifluoro derivative of acetic acid.	trifluoroacetic acid
trimethyl phosphate	A trialkyl phosphate that is the trimethyl ester of phosphoric acid.	trimethyl phosphate
triphenylphosphine	A member of the class of tertiary phosphines that is phosphane in which the three hydrogens are replaced by phenyl groups.	triphenylphosphine
triphenylphosphine oxide	A phosphine oxide in which the substituents on phosphorus are three phenyl groups.	triphenylphosphane oxide

Research

Studies (55,187)

Timeframe	Studies, Drugs with This Role(%)	All Drugs %
pre-1990	15,779 (28.59)	18.7374
1990's	5,675 (10.28)	18.2507
2000's	12,096 (21.92)	29.6817
2010's	17,002 (30.81)	24.3611
2020's	4,635 (8.40)	2.80

Study Types

Publication Type	Studies, Drugs with this Role (%)	All Drugs (%)
Trials	1,884 (3.20%)	5.53%
Reviews	2,660 (4.52%)	6.00%
Case Studies	1,780 (3.02%)	4.05%
Observational	66 (0.11%)	0.25%
Other	52,493 (89.15%)	84.16%

Protein Targets (85)

Potency Measurements

Protein	Taxonomy	Measurement	Average (mM)	Bioassay(s)	Drugs
acetylcholinesterase	Homo sapiens (human)	Potency	61.9928	1	2
activating transcription factor 6	Homo sapiens (human)	Potency	3.7030	1	3
aldehyde dehydrogenase 1 family, member A1	Homo sapiens (human)	Potency	25.1189	1	1
AR protein	Homo sapiens (human)	Potency	22.2384	6	10
aryl hydrocarbon receptor	Homo sapiens (human)	Potency	66.8495	1	1
Cellular tumor antigen p53	Homo sapiens (human)	Potency	1.9652	1	1
Chain A, TYROSYL-DNA PHOSPHODIESTERASE	Homo sapiens (human)	Potency	29.0310	1	2
cytochrome P450 3A4 isoform 1	Homo sapiens (human)	Potency	39.8107	2	2
cytochrome P450, family 19, subfamily A, polypeptide 1, isoform CRA_a	Homo sapiens (human)	Potency	48.5577	1	1
estrogen nuclear receptor alpha	Homo sapiens (human)	Potency	26.2549	4	8
estrogen receptor 2 (ER beta)	Homo sapiens (human)	Potency	24.2519	3	4
estrogen-related nuclear receptor alpha	Homo sapiens (human)	Potency	50.1599	6	19
farnesoid X nuclear receptor	Homo sapiens (human)	Potency	20.0723	1	3
GABA theta subunit	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit alpha-1	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit alpha-2	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit alpha-3	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit alpha-4	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit alpha-5	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit alpha-6	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit beta-1	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit beta-2	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit beta-3	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit delta	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit epsilon	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit gamma-1	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit gamma-2	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit gamma-3	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
Gamma-aminobutyric acid receptor subunit pi	Rattus norvegicus (Norway rat)	Potency	39.8107	1	1
GLI family zinc finger 3	Homo sapiens (human)	Potency	33.1038	2	8
glucocorticoid receptor [Homo sapiens]	Homo sapiens (human)	Potency	2.1522	1	1
Glutamate receptor 2	Rattus norvegicus (Norway rat)	Potency	48.9530	1	1
heat shock protein beta-1	Homo sapiens (human)	Potency	3.2128	2	2
Histone H2A.x	Cricetulus griseus (Chinese hamster)	Potency	101.2065	1	2
hypoxia-inducible factor 1 alpha subunit	Homo sapiens (human)	Potency	62.8384	1	1
interleukin 8	Homo sapiens (human)	Potency	74.9780	1	1
lethal factor (plasmid)	Bacillus anthracis str. A2012	Potency	1.2589	1	1
nuclear factor erythroid 2-related factor 2 isoform 1	Homo sapiens (human)	Potency	41.3486	3	7
nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 (p105), isoform CRA_a	Homo sapiens (human)	Potency	1.3828	1	2
nuclear receptor subfamily 1, group I, member 3	Homo sapiens (human)	Potency	40.9641	3	6
peroxisome proliferator activated receptor gamma	Homo sapiens (human)	Potency	61.4789	1	1
peroxisome proliferator-activated receptor delta	Homo sapiens (human)	Potency	50.1187	1	1
potassium voltage-gated channel subfamily H member 2 isoform d	Homo sapiens (human)	Potency	14.1254	1	1
pregnane X nuclear receptor	Homo sapiens (human)	Potency	38.4966	2	6
pregnane X receptor	Rattus norvegicus (Norway rat)	Potency	79.9598	1	2
progesterone receptor	Homo sapiens (human)	Potency	42.6121	2	3
RAR-related orphan receptor gamma	Mus musculus (house mouse)	Potency	23.3832	1	4
retinoic acid nuclear receptor alpha variant 1	Homo sapiens (human)	Potency	45.8168	3	15
retinoid X nuclear receptor alpha	Homo sapiens (human)	Potency	30.6834	1	2
SMAD family member 2	Homo sapiens (human)	Potency	22.1993	1	1
SMAD family member 3	Homo sapiens (human)	Potency	22.1993	1	1
thyroid hormone receptor beta isoform 2	Rattus norvegicus (Norway rat)	Potency	46.1852	3	7
thyroid hormone receptor beta isoform a	Homo sapiens (human)	Potency	12.5893	1	1
thyroid stimulating hormone receptor	Homo sapiens (human)	Potency	14.9910	3	5
thyrotropin-releasing hormone receptor	Homo sapiens (human)	Potency	31.1530	1	1
v-jun sarcoma virus 17 oncogene homolog (avian)	Homo sapiens (human)	Potency	15.7498	1	1
vitamin D (1,25- dihydroxyvitamin D3) receptor	Homo sapiens (human)	Potency	28.0820	2	2
Voltage-dependent calcium channel gamma-2 subunit	Mus musculus (house mouse)	Potency	48.9530	1	1

Inhibition Measurements

Protein	Taxonomy	Measurement	Average (mM)	Bioassay(s)	Drugs
2-dehydropantoate 2-reductase	Escherichia coli K-12	Ki	27,000.0000	1	1
Carbonic anhydrase	Candida albicans SC5314	Ki	36.0000	1	1
Carbonic anhydrase	Methanosarcina thermophila	Ki	77,375.0000	4	4
Carbonic anhydrase	Methanothermobacter thermautotrophicus str. Delta H	Ki	1,000,000.0000	1	1
Carbonic anhydrase	Stylophora pistillata	Ki	920.0000	1	1
Carbonic anhydrase	Astrosclera willeyana	Ki	76,400.0000	1	1
Carbonic anhydrase	Pseudomonas aeruginosa PAO1	Ki	14,200.0000	1	1
Carbonic anhydrase	Stylophora pistillata	Ki	620.0000	1	1
Carbonic anhydrase 1	Homo sapiens (human)	Ki	153,063.1750	16	16
Carbonic anhydrase 13	Mus musculus (house mouse)	Ki	3,000.0000	1	1
Carbonic anhydrase 2	Homo sapiens (human)	Ki	117,687.8571	28	28
Carbonic anhydrase 4	Homo sapiens (human)	Ki	230.0000	3	3
Carbonic anhydrase 5A, mitochondrial	Homo sapiens (human)	Ki	187,225.0000	4	4
Carbonic anhydrase 5B, mitochondrial	Homo sapiens (human)	Ki	241,000.0000	2	2
Carbonic anhydrase 6	Homo sapiens (human)	Ki	600.0000	1	1
Carbonic anhydrase 7	Homo sapiens (human)	Ki	1,240.0000	1	1
Carbonic anhydrase 9	Homo sapiens (human)	Ki	82,000.0000	3	3
Cytochrome P450 3A4	Homo sapiens (human)	IC50	4,000.0000	1	1
Fe(3+)-Zn(2+) purple acid phosphatase	Phaseolus vulgaris	Ki	2,000.0000	1	1
Integrase	Human immunodeficiency virus 1	IC50	11.0000	2	2
Mu-type opioid receptor	Rattus norvegicus (Norway rat)	Ki	35,000.0000	1	1
Nicotinate phosphoribosyltransferase	Homo sapiens (human)	Ki	0.0008	1	1
Nociceptin receptor	Mus musculus (house mouse)	Ki	20,000.0000	1	1
Ornithine transcarbamylase, mitochondrial	Homo sapiens (human)	Ki	12,666.6667	3	3
Proto-oncogene tyrosine-protein kinase Src	Homo sapiens (human)	IC50	40,000.0000	2	2

Activation Measurements

Protein	Taxonomy	Measurement	Average (mM)	Bioassay(s)	Drugs
Cytochrome P450 3A4	Homo sapiens (human)	Kd	4,500.0000	1	1
Free fatty acid receptor 3	Rattus norvegicus (Norway rat)	EC50	1,000.0000	1	1