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Details
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Molecule | 10008648 |
Chemical name(s) | 4-HYDROXY,3-METHOXY-BENZALDEHYDE
|
Chemical formula | C8H8O3 |
Molecular weight | 152.147 |
Number of double bond equivalents (DBEs) | 5.0 |
Number of all rings, size of smallest set of smallest rings | 1, 1 |
Canonical name(s) |
|
CAS-Number |
121-33-5
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Additional information |
wikidata;
NCI Database;
ChEBI;
Links from Unichem: KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEMBL;ChEBI (Chemical Entities of Biological Interest).;PDBe (Protein Data Bank Europe);eMolecules;PubChem Compounds;Probes And Drugs;FDA/USP Sub... (truncated)
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Molecule keywords | |
DOI | 10.18716/nmrshiftdb2/10008648 |
13C Spectrum | 60005856
Rating: 6 (6: 6: nmrshiftdb2 quality check: accept/reliability: excellent (admin)) |
Type | 13C |
Measurement conditions
|
Temperature [K] | 298 |
Solvent | Deuteriumoxide (D2O) |
Field Strength [MHz] | 31.25 |
Assignment Method | 1H, H,H-COSY, H,H-NOESY, H,C-HMQC, H,C-HMBC, DEPTQ, 1H, 13C, 1H, H,H-COSY |
Literature |
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Additional comments | bmse000343 Vanillin |
nmrshiftdb2 quality report |
Download
|
Additional information |
http://www.bmrb.wisc.edu/metabolomics/mol_summary/show_data.php?id=bmse000343&whichTab=1
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Spectrum categories | |
Type: 13C 150.0
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 ocmainz inhouse-2 | expt-1 ocmainz inhouse-2 | expt-2 dkfz spektren database | expt-3
| Prediction 4 acd_lotusv7 | Prediction 5 hose_lotusv7 |
1
|
S |
129.8050 |
| 130.55 | 129.7 | 130.4 | 125.322 | 129.88 | 130.4 |
2
|
D |
108.7370 |
| 110.15 | 108.9 | 112.4 | 110.285 | 109.97 | 112.4 |
3
|
S |
147.1470 |
| 148.5 | 147.3 | 149.7 | 149.609 | 148.08 | 149.7 |
3OMe
|
Q |
56.1017 |
| 56.45 | 56.1 | 57.1 | 55.449 | 56.04 | 57.1 |
4
|
S |
151.7120 |
| 153.14 | 151.8 | 154.6 | 159.992 | 152.7 | 154.6 |
5
|
D |
114.3920 |
| 115.55 | 114.5 | 117.0 | 116.689 | 115.27 | 117.0 |
6
|
D |
127.5880 |
| 128.2 | 127.6 | 127.4 | 129.499 | 127.09 | 127.4 |
7
|
D |
190.9930 |
| 192.5 | 191.0 | 192.2 | 193.578 | 191.2 | 192.2 |
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|
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Type: 13C 23
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|
Atom |
Mult.(coupling const.) |
Meas. Shift |
Intensity |
| expt-0 ocmainz inhouse-2 | expt-1 ocmainz inhouse-2 | expt-2
| expt-3 Chemikalienlager Uni Mainz | Prediction 4 acd_lotusv7 | Prediction 5 hose_lotusv7 |
1
|
S |
130.4 |
0.348 |
| 130.55 | 129.7 | 125.322 | 129.805 | 129.88 | 130.4 |
2
|
D |
112.4 |
0.796 |
| 110.15 | 108.9 | 110.285 | 108.737 | 109.97 | 112.4 |
3
|
S |
149.7 |
0.509 |
| 148.5 | 147.3 | 149.609 | 147.147 | 148.08 | 149.7 |
4
|
S |
154.6 |
1.0 |
| 153.14 | 151.8 | 159.992 | 151.712 | 152.7 | 154.6 |
5
|
D |
117.0 |
0.868 |
| 115.55 | 114.5 | 116.689 | 114.392 | 115.27 | 117.0 |
6
|
D |
127.4 |
0.68 |
| 128.2 | 127.6 | 129.499 | 127.588 | 127.09 | 127.4 |
7
|
D |
192.2 |
0.978 |
| 192.5 | 191.0 | 193.578 | 190.993 | 191.2 | 192.2 |
8
|
Q |
57.1 |
0.828 |
| 56.45 | 56.1 | 55.449 | 56.1017 | 56.04 | 57.1 |
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Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | expt-1 ocmainz inhouse-2 | expt-2 dkfz spektren database | expt-3
| expt-4 Chemikalienlager Uni Mainz | Prediction 5 hose_lotusv7 |
1
|
S |
129.88 |
| 130.55 | 129.7 | 130.4 | 125.322 | 129.805 | 130.4 |
2
|
D |
109.97 |
| 110.15 | 108.9 | 112.4 | 110.285 | 108.737 | 112.4 |
3
|
S |
148.08 |
| 148.5 | 147.3 | 149.7 | 149.609 | 147.147 | 149.7 |
4
|
S |
152.70 |
| 153.14 | 151.8 | 154.6 | 159.992 | 151.712 | 154.6 |
5
|
D |
115.27 |
| 115.55 | 114.5 | 117.0 | 116.689 | 114.392 | 117.0 |
6
|
D |
127.09 |
| 128.2 | 127.6 | 127.4 | 129.499 | 127.588 | 127.4 |
7
|
D |
191.20 |
| 192.5 | 191.0 | 192.2 | 193.578 | 190.993 | 192.2 |
8
|
Q |
56.04 |
| 56.45 | 56.1 | 57.1 | 55.449 | 56.1017 | 57.1 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | expt-1 ocmainz inhouse-2 | expt-2 dkfz spektren database | expt-3
| expt-4 Chemikalienlager Uni Mainz | Prediction 5 acd_lotusv7 |
1
|
S |
130.4 |
| 130.55 | 129.7 | 130.4 | 125.322 | 129.805 | 129.88 |
2
|
D |
112.4 |
| 110.15 | 108.9 | 112.4 | 110.285 | 108.737 | 109.97 |
3
|
S |
149.7 |
| 148.5 | 147.3 | 149.7 | 149.609 | 147.147 | 148.08 |
4
|
S |
154.6 |
| 153.14 | 151.8 | 154.6 | 159.992 | 151.712 | 152.7 |
5
|
D |
117.0 |
| 115.55 | 114.5 | 117.0 | 116.689 | 114.392 | 115.27 |
6
|
D |
127.4 |
| 128.2 | 127.6 | 127.4 | 129.499 | 127.588 | 127.09 |
7
|
D |
192.2 |
| 192.5 | 191.0 | 192.2 | 193.578 | 190.993 | 191.2 |
8
|
Q |
57.1 |
| 56.45 | 56.1 | 57.1 | 55.449 | 56.1017 | 56.04 |
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