##TITLE=NP0000333, Submission ID 255, Experimental spectrum
##JCAMP-DX=4.24
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=LINK
##TITLE=Ureidosuccinic acid
##JCAMP-CS=3.7
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##BLOCK_ID=1
##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4
##MOLFORM=C5 H8 N2 O5
##ATOMLIST=
1 N 0
2 C 0
3 O 0
4 N 0
5 C 0
6 C 0
7 C 0
8 O 0
9 O 0
10 C 0
11 O 0
12 O 0
13 H 0
14 H 0
15 H 0
16 H 0
17 H 0
18 H 0
19 H 0
20 H 0
##BONDLIST=
1 2 S
2 3 D
2 4 S
4 5 S
5 6 S
6 7 S
7 8 D
7 9 S
5 10 S
10 11 D
10 12 S
1 13 S
1 14 S
4 15 S
5 16 S
6 17 S
6 18 S
9 19 S
12 20 S
##STEREOCENTER=
5 P 0
##$MOLFILE=
RDKit 3D
20 19 0 0 0 0 0 0 0 0999 V2000
2.6936 1.6724 -0.3217 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 0.5585 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -0.1306 1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6970 0.2702 -0.3653 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1158 -0.8143 0.1732 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1277 -0.1826 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 0.9028 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 1.5037 1.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9840 1.3707 -0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 -1.7169 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 -1.9297 -0.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1969 -2.4892 -1.5368 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4029 1.6492 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4948 2.5994 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3841 0.7655 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5290 -1.4256 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 0.0691 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 -1.0499 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8796 1.2387 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -2.8614 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
5 10 1 0
10 11 2 0
10 12 1 0
1 13 1 0
1 14 1 0
4 15 1 0
5 16 1 1
6 17 1 0
6 18 1 0
9 19 1 0
12 20 1 0
M END
##END=
##TITLE=Experimental spectrum
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR SPECTRUM
##BLOCK_ID=2
##TEMPERATURE=NA
##.OBSERVE FREQUENCY=600
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##.SHIFT REFERENCE=INTERNAL,DSS,58937.00,0.0
##XUNITS=PPM
##FIRSTX=10.803153756609914
##LASTX=-1.2094135854575585
##MINX=-1.2094135854575585
##MAXX=10.803153756609914
##XFACTOR=0.00018330002810884594
##NPOINTS=65536
##YUNITS=ARBITRARY UNITS
##FIRSTY=0.5219995558674096
##LASTY=-5.004298476447707e-05
##MINY=-830.992253485301
##MAXY=10000.0
##YFACTOR=0.3051850947599719
##XYDATA=(X++(Y..Y)), XYDATA $$ DIF
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-5969@%%%%%j%%%%%%%%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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-6413@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-6487@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-6561@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-6598@ $$ checkpoint
##END=
##TITLE=Simulated peaks
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR PEAK TABLE
##DATA CLASS=PEAK TABLE
##BLOCK_ID=3
##TEMPERATURE=NA
##.OBSERVE FREQUENCY=600
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##NPOINTS=12
##XUNITS=PPM
##YUNITS=ARBITRARY UNITS
##PEAK TABLE=(XY..XY)
(4.2335205078125, 144.13035990246647)
(4.2257232666015625, 144.85347701644844)
(4.2141876220703125, 145.14651189489348)
(4.2064971923828125, 144.34524705475368)
(2.475082397460937, 142.00913805870258)
(2.455856323242187, 142.65802460882202)
(2.4442138671874996, 143.05740586188728)
(2.4249877929687496, 141.8331438753004)
(2.679306030273437, 144.0049516400396)
(2.671615600585937, 144.12603948222895)
(2.6484374999999996, 144.1830356293766)
(2.6407470703124996, 143.96814855965135)
##END=
##TITLE=Assignments
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR PEAK ASSIGNMENTS
##DATA CLASS=PEAK ASSIGNMENTS
##BLOCK_ID=4
##CROSS REFERENCE=STRUCTURE:BLOCK_ID=1
##TEMPERATURE=NA
##SOURCE REFERENCE=PMID 19212411
##.OBSERVE FREQUENCY=600
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##NPOINTS=12
##XUNITS=PPM
##PEAK ASSIGNMENTS=(XMA)
(4.22,
, <16>)
(4.22, , <16>)
(4.22, , <16>)
(4.22, , <16>)
(2.45, , <17>)
(2.45, , <17>)
(2.45, , <17>)
(2.45, , <17>)
(2.66, , <18>)
(2.66, , <18>)
(2.66, , <18>)
(2.66, , <18>)
##END=
##END=
##TITLE=NP0000333, Submission ID 255, Experimental spectrum
##JCAMP-DX=4.24
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=LINK
##TITLE=Ureidosuccinic acid
##JCAMP-CS=3.7
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##BLOCK_ID=1
##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4
##MOLFORM=C5 H8 N2 O5
##ATOMLIST=
1 N 0
2 C 0
3 O 0
4 N 0
5 C 0
6 C 0
7 C 0
8 O 0
9 O 0
10 C 0
11 O 0
12 O 0
13 H 0
14 H 0
15 H 0
16 H 0
17 H 0
18 H 0
19 H 0
20 H 0
##BONDLIST=
1 2 S
2 3 D
2 4 S
4 5 S
5 6 S
6 7 S
7 8 D
7 9 S
5 10 S
10 11 D
10 12 S
1 13 S
1 14 S
4 15 S
5 16 S
6 17 S
6 18 S
9 19 S
12 20 S
##STEREOCENTER=
5 P 0
##$MOLFILE=
RDKit 3D
20 19 0 0 0 0 0 0 0 0999 V2000
2.6936 1.6724 -0.3217 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 0.5585 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -0.1306 1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6970 0.2702 -0.3653 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1158 -0.8143 0.1732 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1277 -0.1826 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 0.9028 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 1.5037 1.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9840 1.3707 -0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 -1.7169 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 -1.9297 -0.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1969 -2.4892 -1.5368 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4029 1.6492 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4948 2.5994 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3841 0.7655 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5290 -1.4256 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 0.0691 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 -1.0499 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8796 1.2387 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -2.8614 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
5 10 1 0
10 11 2 0
10 12 1 0
1 13 1 0
1 14 1 0
4 15 1 0
5 16 1 1
6 17 1 0
6 18 1 0
9 19 1 0
12 20 1 0
M END
##END=
##TITLE=Experimental spectrum
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR SPECTRUM
##BLOCK_ID=2
##TEMPERATURE=NA
##.OBSERVE FREQUENCY=600
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##.SHIFT REFERENCE=INTERNAL,DSS,58937.00,0.0
##XUNITS=PPM
##FIRSTX=10.803153756609914
##LASTX=-1.2094135854575585
##MINX=-1.2094135854575585
##MAXX=10.803153756609914
##XFACTOR=0.00018330002810884594
##NPOINTS=65536
##YUNITS=ARBITRARY UNITS
##FIRSTY=0.5219995558674096
##LASTY=-5.004298476447707e-05
##MINY=-830.992253485301
##MAXY=10000.0
##YFACTOR=0.3051850947599719
##XYDATA=(X++(Y..Y)), XYDATA $$ DIF
58937B%%%%j%%%%%%%%%%%%%%%%%%%%%%j%%%J%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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-6561@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-6598@ $$ checkpoint
##END=
##TITLE=Simulated peaks
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR PEAK TABLE
##DATA CLASS=PEAK TABLE
##BLOCK_ID=3
##TEMPERATURE=NA
##.OBSERVE FREQUENCY=600
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##NPOINTS=12
##XUNITS=PPM
##YUNITS=ARBITRARY UNITS
##PEAK TABLE=(XY..XY)
(4.2335205078125, 144.13035990246647)
(4.2257232666015625, 144.85347701644844)
(4.2141876220703125, 145.14651189489348)
(4.2064971923828125, 144.34524705475368)
(2.475082397460937, 142.00913805870258)
(2.455856323242187, 142.65802460882202)
(2.4442138671874996, 143.05740586188728)
(2.4249877929687496, 141.8331438753004)
(2.679306030273437, 144.0049516400396)
(2.671615600585937, 144.12603948222895)
(2.6484374999999996, 144.1830356293766)
(2.6407470703124996, 143.96814855965135)
##END=
##TITLE=Assignments
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR PEAK ASSIGNMENTS
##DATA CLASS=PEAK ASSIGNMENTS
##BLOCK_ID=4
##CROSS REFERENCE=STRUCTURE:BLOCK_ID=1
##TEMPERATURE=NA
##SOURCE REFERENCE=PMID 19212411
##.OBSERVE FREQUENCY=600
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##NPOINTS=12
##XUNITS=PPM
##PEAK ASSIGNMENTS=(XMA)
(4.22, , <16>)
(4.22, , <16>)
(4.22, , <16>)
(4.22, , <16>)
(2.45, , <17>)
(2.45, , <17>)
(2.45, , <17>)
(2.45, , <17>)
(2.66, , <18>)
(2.66, , <18>)
(2.66, , <18>)
(2.66, , <18>)
##END=
##END=