Dataset
Glycyrrhizin 900MHz 400MHz DMSOd6 NMR data.roesy
Chemical Info
InChI | InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 |
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SMILES | CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C |
InChI Key | LPLVUJXQOOQHMX-QWBHMCJMSA-N |
Molecular Formula | C42H62O16 |
Exact Mass | 822.900 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.57992/nmrxiv.p33.s198.d954 |
License URL | https://creativecommons.org/publicdomain/zero/1.0/legalcode |
Source | https://nmrxiv.org/D954 |
Version | |
Author | Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF. |
Maintainer | |
Language | english |
MetadataCreated | 2024-04-22T16:53:37.521206 |
MetadataModified | 2024-09-23T09:36:18.542152 |
MetadataPublished | 2023-12-21 14:26:13 |
Field | Value |
---|---|
Measurement Technique | rotating frame Overhauser effect spectroscopy |
Measurement Variables |
|
Data-Source Molecule ID | Data-Source |
---|---|
15939 | ChEBI |
12014953 | PubChem: Drugs of the Future |
CHEMBL441687 | ChEMBL |
30316177 | eMolecules |
6718806 | eMolecules |
14982 | PubChem |
60028429 | NMRShiftDB |
179224 | Brenda |
14889369 | PubChem: Thomson Pharma |
6FO62043WK | FDA SRS |
139014-59-8 | ACToR |
Glycyrrhizic-acid | Selleck |
14767124 | PubChem: Thomson Pharma |
PD014506 | ProbesDrugs |
4688 | Guide to Pharmacology |
SCHEMBL17684 | SureChEMBL |
J1.238F | Nikkaji |
50185127 | BindingDB |
GLYCYRRHIZIN | DailyMed |
GLYCYRRHIZIC ACID | rxnorm |
GLYCYRRHETINIC ACID | rxnorm |
GLYCYRRHIZIC ACID | clinicaltrials |
GLYCYRRHIZIN | clinicaltrials |
1325 | DrugCentral |
DIPOTASSIUM GLYCYRRHIZATE | clinicaltrials |
DIPOTASSIUM GLYCYRRHIZINATE | clinicaltrials |
HY-N0184 | MedChemExpress |
DTXSID8047006 | EPA CompTox Dashboard |
GLYCYRRHIZINATE DIPOTASSIUM | clinicaltrials |
4646 | Brenda |
MTBLC15939 | Metabolights |
5309 | Brenda |
15365 | Brenda |
DB13751 | DrugBank |
ZINC000096015174 | ZINC |
7205 | Brenda |
45060 | Brenda |
The data in this table is sourced from UniChem at EBI. |