Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C40H54B4O8/c1-33(2)34(3,4)46-41(45-33)27-21-28(42-47-35(5,6)36(7,8)48-42)24-19-20-26-30(44-51-39(13,14)40(15,16)52-44)22-29(25-18-17-23(27)31(24)32(25)26)43-49-37(9,10)38(11,12)50-43/h17-22H,1-16H3
SMILES CC1(C)OB(OC1(C)C)c1cc(B2OC(C(O2)(C)C)(C)C)c2c3c1ccc1c3c(cc2)c(cc1B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
InChI Key LVHDPHZXHAGSPT-UHFFFAOYSA-N
Exact Mass 706.096 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LVHDPHZXHAGSPT-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/LVHDPHZXHAGSPT-UHFFFAOYSA-N/CHMO0000595
Version
Author Tobias Sengpiel
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:05:28.584735
MetadataModified 2024-09-23T09:22:20.041164
MetadataPublished 2024-02-23
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : TSE-3_Ana

Date : 20230310

Start time : 12.39 h

Instrument : spect

Label : TSE-28

ID : 253048

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
57702551 PubChem
J3.138.880E Nikkaji
GOPFUO CCDC
CB33959555 ChemicalBook
SCHEMBL13855203 SureChEMBL
The data in this table is sourced from UniChem at EBI.