Dataset
SitosterolBeta 400MHz CDCl3 NMR data.hsqc
Chemical Info
InChI | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24?,25?,26?,27?,28+,29-/m1/s1 |
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SMILES | CC[C@@H](CC[C@H](C)C1CCC2C3CC=C4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C)C(C)C |
InChI Key | KZJWDPNRJALLNS-UIKPJUSWSA-N |
Molecular Formula | C29H50O |
Exact Mass | 414.700 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | 10.57992/nmrxiv.p33.s215.d1164 |
License URL | https://creativecommons.org/publicdomain/zero/1.0/legalcode |
Source | https://nmrxiv.org/D1164 |
Version | |
Author | Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF. |
Maintainer | |
Language | english |
MetadataCreated | 2024-04-22T17:02:50.923441 |
MetadataModified | 2024-09-23T09:37:08.492693 |
MetadataPublished | 2023-12-21 14:26:13 |
Field | Value |
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Measurement Technique | heteronuclear single quantum coherence |
Measurement Variables |
|
Data-Source Molecule ID | Data-Source |
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SCHEMBL13324316 | SureChEMBL |
25201437 | PubChem |
The data in this table is sourced from UniChem at EBI. |