<spin_simulation>
	<version>2</version>
	<name>P-coumaryl-alcohol</name>
	<ID>bmse000592</ID>
	<SRC name="BMRB" ID="bmse000592"></SRC>
	<InChI>InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="3690-05-9"></db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse000592.mol</mol_file_path>
	<experimental_spectrum>
		<type>Bruker</type>
		<root_folder>./1H/</root_folder>
	</experimental_spectrum>
	<field_strength>499.84</field_strength>
	<field_strength_applied_flag>1</field_strength_applied_flag>
	<num_simulation_points>65536</num_simulation_points>
	<num_simulation_points_applied_flag>1</num_simulation_points_applied_flag>
	<path_2D_image>./bmse000592_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.01584</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>in DMSO- hydroxyl proton 10 is coupled to 18,19     </note>
		<note>                                                    </note>
		<note>Hydrogen additional coupling;                       </note>
		<note>spin name(s):"18", coupling of "6.923935" with "H10"</note>
		<note>spin name(s):"19", coupling of "3.874968" with "H10"</note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>1</lw>
		<peak_shape_coefficients>
			<lorentzian>0.9</lorentzian>
			<gaussian>0.1</gaussian>
		</peak_shape_coefficients>
		<water_region>
			<min_ppm>4.6000</min_ppm>
			<max_ppm>5.0000</max_ppm>
			<remove_flag>1</remove_flag>
		</water_region>
		<DSS_region>
			<min_ppm>-0.1000</min_ppm>
			<max_ppm>0.1000</max_ppm>
			<remove_flag>1</remove_flag>
		</DSS_region>
		<additional_coupling_constants>
			<acc spin_index="7" coupling="6.924" spin_group_index="1" coupling_group_index="1"></acc>
			<acc spin_index="8" coupling="3.875" spin_group_index="2" coupling_group_index="2"></acc>
		</additional_coupling_constants>
		<spin_names>
			<spin index="1" name="14"></spin>
			<spin index="2" name="16"></spin>
			<spin index="3" name="15"></spin>
			<spin index="4" name="17"></spin>
			<spin index="5" name="13"></spin>
			<spin index="6" name="12"></spin>
			<spin index="7" name="18"></spin>
			<spin index="8" name="19"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="7.22574"></cs>
			<cs index="2" ppm="6.70700"></cs>
			<cs index="3" ppm="6.70700"></cs>
			<cs index="4" ppm="7.22574"></cs>
			<cs index="5" ppm="6.41622"></cs>
			<cs index="6" ppm="6.12697"></cs>
			<cs index="7" ppm="4.06070"></cs>
			<cs index="8" ppm="4.06070"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="8.3336659"></coupling>
			<coupling from_index="3" to_index="4" value="8.3336659"></coupling>
			<coupling from_index="5" to_index="6" value="15.9185925"></coupling>
			<coupling from_index="6" to_index="7" value="5.5138306"></coupling>
			<coupling from_index="6" to_index="8" value="5.5138306"></coupling>
			<coupling from_index="7" to_index="8" value="-12.8657863"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>