Commit 8b104ec8 authored by Emma Schymanski's avatar Emma Schymanski
Browse files

Update S74_REFTPS_NMR.csv

removed DOI, added subscripts...
parent 27bfa0e2
Name,CID,SMILES,Source_DOI,Source_Reference,Dataset_DOI,Dataset_Reference,NMR_Type,NMR_Solvent,NMR_Frequency,NMR_Shifts,Image_PNG,Image_GIF,Image_JPG
6:2 FTMAP,156620404,O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,1H,CD3OD,400 MHz,"delta = 2.46-2.57 (m, 4H, CH2)|delta = 2.69 (s, 4H, CH2)|delta = 2.8-2.88 (m, 4H, CH2)|delta = 3.53 (s, 4H, CH2)",https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_1H_NMR.PNG,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_1H_NMR.GIF,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_1H_NMR.JPG
6:2 FTMAP,156620404,O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,19F,CD3OD,377 MHz,"delta = 82.5 (CF3)|delta = 115.3-115.4 (m, CF2)|delta = 123.0 (s, CF2)|delta = 124.0 (s, CF2)|delta = 124.4-124.5 (d, CF2)|delta = 127.3-127.4 (m, CF2)",https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_19F_NMR.PNG,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_19F_NMR.GIF,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_19F_NMR.JPG
6:2 FTMAP,156620404,O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,13C,CD3OD,100 MHz,delta = 25.17|delta = 33.15|delta = 33.36|delta = 35.49|delta = 46.50|delta = 63.88,,,
6:2 FTMAP,156620404,O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,31P,CD3OD,162 MHz,delta = - 5.43,,,
6:2 FTMAP,156620404,O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,1H,CD<sub>3</sub>OD,400 MHz,"delta = 2.46-2.57 (m, 4H, CH<sub>2</sub>)|delta = 2.69 (s, 4H, CH<sub>2</sub>)|delta = 2.8-2.88 (m, 4H, CH<sub>2</sub>)|delta = 3.53 (s, 4H, CH<sub>2</sub>)",https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_1H_NMR.PNG,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_1H_NMR.GIF,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_1H_NMR.JPG
6:2 FTMAP,156620404,O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,19F,CD<sub>3</sub>OD,377 MHz,"delta = 82.5 (CF<sub>3</sub>)|delta = 115.3-115.4 (m, CF<sub>2</sub>)|delta = 123.0 (s, CF<sub>2</sub>)|delta = 124.0 (s, CF<sub>2</sub>)|delta = 124.4-124.5 (d, CF<sub>2</sub>)|delta = 127.3-127.4 (m, CF<sub>2</sub>)",https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_19F_NMR.PNG,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_19F_NMR.GIF,https://gitlab.lcsb.uni.lu/eci/pubchem/-/raw/master/annotations/tps/REFTPS/images/6_2_FTMAP_19F_NMR.JPG
6:2 FTMAP,156620404,O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,13C,CD<sub>3</sub>OD,100 MHz,delta = 25.17|delta = 33.15|delta = 33.36|delta = 35.49|delta = 46.50|delta = 63.88,,,
6:2 FTMAP,156620404,O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,31P,CD<sub>3</sub>OD,162 MHz,delta = - 5.43,,,
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