3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
1.7678 -1.4346 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2524 -0.7211 -0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3268 1.3563 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 0.6817 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1501 0.4264 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3624 -0.5078 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 -0.3657 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6729 0.2847 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3894 0.5434 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9029 -0.6220 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 -0.2097 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2042 0.1422 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 0.3722 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0895 1.4029 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5615 -0.9547 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4506 1.0981 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9228 -1.2594 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 -0.2329 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 1.0787 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 1.0738 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 -1.1498 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 -1.1652 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8094 -1.0312 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 -1.0110 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 0.9475 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7272 0.9343 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 1.1985 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 1.1813 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8854 -1.2985 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8857 -1.2196 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5636 1.6756 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7758 2.4431 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8942 -1.8036 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1861 1.8971 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2488 -2.2956 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1130 -0.2519 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9270 -0.4703 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 1 0 0 0 0
2 36 1 0 0 0 0
3 12 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
8-anilino-8-oxooctanoic acid
4.2 InChI
InChI=1S/C14H19NO3/c16-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(17)18/h3-5,8-9H,1-2,6-7,10-11H2,(H,15,16)(H,17,18)
4.3 InChIKey
PAXDAFSGJPGLGR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC(=O)CCCCCCC(=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)
