3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
4.5716 -3.0772 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1333 -1.5289 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3414 0.9403 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 2.7534 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 0.5294 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 0.4840 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6827 0.7815 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0385 -0.5882 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 0.1586 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 1.1383 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 -1.5609 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6809 -1.1884 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 1.7542 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3968 -0.9450 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 0.0481 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0402 1.3818 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3901 0.0348 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 -0.3024 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0322 0.5523 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 -1.3160 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2875 -1.7460 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3233 -0.8118 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1125 1.5261 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 2.1902 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2774 -2.6196 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9734 -2.0052 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4456 2.8131 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6934 -1.9918 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8085 1.5309 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8139 2.1440 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4370 -0.2545 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 1.4923 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4710 2.0446 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2118 -2.0955 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3470 -1.1770 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5370 -3.1954 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0626 1.6053 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 37 1 0 0 0 0
2 18 2 0 0 0 0
3 24 1 0 0 0 0
3 38 1 0 0 0 0
4 24 2 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 30 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
23 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-hydroxy-5-(naphthalen-2-ylcarbamoylamino)benzoic acid
4.2 InChI
InChI=1S/C18H14N2O4/c21-16-9-13(17(22)23)8-15(10-16)20-18(24)19-14-6-5-11-3-1-2-4-12(11)7-14/h1-10,21H,(H,22,23)(H2,19,20,24)
4.3 InChIKey
XGNNCRZDDAJBFU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)NC(=O)NC3=CC(=CC(=C3)C(=O)O)O
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
